December 2020: Ruhee’s work on the new-and-improved PNO++ space for response property calculations has been published in the Journal of Chemical Theory and Computation! Also, check out Prof. Crawford’s Editorial for the Journal of Physical Chemistry A Virtual Special Issue honoring Paul Geerlings.
November 2020: Prof. Crawford (virtually) spoke about a variety of projects at the New Horizons in Scientific Software conference.
November 2020: Ben presented the group’s machine learning efforts in the Virtual Machine Learning in Chemistry Seminar Series at the Center for Computational Molecular Science and Engineering (CCMSE) at Georgia Tech.
October 2020: A big congratulations to Crawford group alumnus Prof. Ryan Fortenberry, who has been recognized by the VT Alumni Association as an Outstanding Recent Alumnus! Since graduating from the group in 2014, he has published a whopping 88 articles as an independent researcher, and is a regular face at any and all southeastern conferences.
September 2020: Kirk has accepted a position as a Scientific Software Developer for Scilligence Corporation in Cambridge, MA. He’ll be transitioning to the new position as he finishes work on his dissertation. Congratulations and good luck, Kirk!
August 2020: A preprint on our extended collaboration with Roberto on the diagCCMC method is now available on arXiv!
August 2020: The ACS Fall 2020 Virtual Meeting and Expo is underway! Ben has a virtual poster in the COMP division, while Ruhee has an on-demand talk in the Quantum Mechanics session.
July 2020: Happy 4th birthday to the MolSSI! In four years the Institute has published numerous papers, built reliable cookie-cutter software infrastructure, and provided dozens of educational workshops (on- and off-line!) in computational molecular science. They have also supported the efforts of many research groups with either funding or expertise from Software Scientists and Affiliates! One such project benefiting from the MolSSI’s outreach is Psi4Education, which has recently seen an influx of new content (including a Psi4 Machine-Learning tutorial by Ben!), largely driven by the MolSSI’s considerable efforts in programming best practices. Congratulations to Prof. Crawford and the rest of the MolSSI!
July 2020: The QCArchive paper has been published in WIREs! This MolSSI project combines a driver for quantum chemical calculations from different programs to a large-scale storage solution. The creators have also curated datasets which span millions of molecules and electronic structure calculations, and have stored them on a central server. The driver, storage, and server are all integrated with a single Python-based software infrastructure for seamless combination. More details can be found on the project website.
July 2020: The Crawford Group joins many others in a VT-led multiuniversity partnership on the research and discovery of glycomaterials! The project is funded by a $23M NSF grant and is intended to kickstart a new NSF Materials Innovation Platform called GlycoMIP.
July 2020: Virtual conferences are underway! Prof. Crawford spoke at the ReaxPro Horizon 2020 conference. Ben and Ruhee also presented virtual posters and lightning talks at the Virtual Conference on Theoretical Chemistry (VCTC), a virtual counterpart to the American Conference on Theoretical Chemistry (ACTC). Ruhee received a Graduate Student Award for Outstanding Lightning Talk. Congratulations!
February 2020: Prof. Crawford and Alex will be representing the group at the 60th Sanibel Symposium at beautiful St. Simons Island, GA! Stop by Prof. Crawford’s plenary session Friday 2/21/20 at 3:50 PM to learn about our advances in response theory, including cutting-edge reduced-scaling techniques and machine-learning efforts.
January 2020: Happy new year! We welcome our new post-doc, Monika Kodrycka, who recently earned her Ph.D. working in the Patkowski group.
November 2019: Prof. Crawford will be traveling to Adelaide, Australia, for the 24th International Conference on Computing in High Energy & Nuclear Physics. Later this month, several group members will travel to PsiCon2019, hosted by Prof. Francesco Evangelista at Emory University! Kirk will present his recent work on analytic gradients and Hessians, and there will be lightning talks concerning Roberto’s work with XTensor and machine-learning efforts by Alex and Ben.
November 2019: Ruhee gave her Internal Seminar to the department, showing new results from the reduced-scaling coupled-cluster response properties project. Congratulations!
October 2019: Ben gave his Internal Seminar to the department, focusing on his recent efforts in Machine-Learning Quantum Mechanics with density-based representations, on October 9th. Congratulations!
September 2019: Ruhee and Ben are off to Sicily for the European Summer School in Quantum Chemistry (ESQC2019)! The two-week summer school includes lectures by many of the foremost experts in multiple disciplines within quantum chemistry, with this year’s lectures in coupled-cluster theory being taught by our own Prof. Crawford! Roberto also made a speedy reunion with the Crawford group as a volunteer tutor for the school.
|ESQC Group Photo
|Crawford Group at ESQC
|Coupled Cluster Lectures
September 2019: Roberto moves back to Tromsø, Norway, after his stay with the Crawford group. We wish him luck in his future endeavors, and hope to see him again sooner rather than later.
August 2019: Zhe heads to Stonybrook University in Long Island, NY to attend a MolSSI workshop on Parallel Computing! Among the organizers are representatives from two National Labs and Virginia Tech’s own Prof. Ed Valeev. Meanwhile, Prof. Crawford will be attending the national ACS meeting in sunny San Diego, California.
July 2019: Roberto joins Prof. Crawford at the 10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-X) in Tromsø, Norway! Prof. Crawford will return to the US to attend the Practice and Experience in Advanced Research Computing Conference (PEARC19) in Chicago, which has a special focus on machine learning.
July 2019: Prof. Crawford makes a special guest appearance at MQM 2019 in Heidelberg — announcing Virginia Tech as the venue of MQM 2022! It will be honoring Profs Martin Head-Gordon and Gustavo Scuseria. Prof. Crawford will be joined by three additional organizers: Prof A. Krylov (U. Southern California), Prof. T. Van Voorhis (MIT), and Prof. H. F. Schaefer (U. Georgia). We’re very excited to be hosting this prestigious gathering of many of the world’s best quantum chemists. Preparations are already underway, keep checking back at the website for more details!
June 2019: A great month for summer conference travel! Ben will be attending the Machine Learning in Science and Engineering conference and meeting with our collaborators at Georgia Tech. Roberto is attending a MolSSI-sponsored School on Stochastic Approaches to Electronic Structure Calculations at the University of Pittsburgh. Kirk and Prof. Crawford are finishing out the month by attending the 17th International Conference on Chiroptical Spectroscopy in Pisa!
May 2019: Susanah, Zhe, Ben, and Ruhee are off to SETCA 2019 at UT Knoxville. The conference is organized by Dr’s Roy, Vogiatzis, Hinde, and Benson. Stop by Ben and Ruhee’s posters to see the latest in n-body and trajectory sampling approaches to modeling solvated optical activity in small chiral molecules! See pictures from the conference here.
May 2019: Ruhee attended the IBM Q Summit at the IBM Research Center in Yorktown Heights, N.Y.! Experts in the field discussed both engineering and algorithm design for quantum computing.
April 2019: Prof. Crawford attended the Chirality in Industry conference on Vibrational Circular Dichroism at the Lorentz Center in Leiden, Netherlands! The program included lectures and posters from experts in the field in both experiment and theory, with a focus on bringing high-accuracy spectroscopic methods to non-academic end-users (industry).
April 2019: We are pleased to host Charlie Scott from the University of Cambridge the week of the 15th! He is collaborating with Roberto on the recently-published Diagrammatic Coupled Cluster Monte Carlo project. We are also excited to hear from our Highlands speaker this Friday, Prof. Aspuru-Guzik.
April 2019: The Virginia Tech Board of Visitors has awarded Prof. Crawford the highest faculty recognition, appointing him as a University Distinguished Professor effective April 10th! This title is given to faculty “whose scholarly attainments have attracted national and/or international recognition,” of which there are only 18 (including this year’s newest appointments). See the Virginia Tech Daily’s profile on Prof. Crawford here. Congratulations!
April 2019: AJ and Roberto will be joining Prof. Crawford at the 2019 Spring ACS meeting in Orlando, Florida. AJ will be speaking about the simulation of Raman optical activity spectra (PHYS 529), Roberto will discuss reusable components for quantum chemistry software (PHYS 140), and Prof. Crawford will speak generally about recent advances in solvent embedding and molecular response properties (PHYS 291). A related talk will also be given by Prof. Windus (Iowa State) on the MolSSI’s contribution to building better software infrastructure (PHYS 138).
March 2019: Prof. Crawford visited the University of California at Merced. We are also pleased Prof. Mayhall is hosting Prof. Anna Krylov on campus as our Highlands Speaker on the 8th of March!
February 2019: Prof. Crawford was invited to contribute to the Greater Boston Area Theoretical Chemistry Lecture Series! He gave a lecture titled “The Mysteries Of Chirality, Solvation, And Optical Activity.” He also made an appearance at the Georgia Tech Academic Software Roundtable.
January 2019: Happy New Year! Prof. Crawford attended the Quantum Algorithms for Quantum Chemistry and Materials Workshop in Alexandria, Virginia.
December 2018: Prof. Crawford spoke at the MEthods and ALgorithms in Quantum Chemistry (MEAL) 2018 meeting at Aarhus University in Denmark.
November 2018: Prof. Crawford gave a seminar at Baylor University in Waco, TX.
November 2018: The Crawford Group is pleased to host Prof. Piotr Piecuch from Michigan State University! The day visit will include meet-and-greets, lunch, and a seminar in the afternoon.
November 2018: The Dean’s Roundtable Advisory Board visited the MolSSI to hear Prof. Crawford speak about efforts to facilitate collaboration in the molecular sciences software community!
November 2018: The Crawford Group attended PsiCon 2018 at Georgia Tech in Atlanta, Georgia! The meeting was hosted by Prof. Sherrill. Many productive discussions and hacking sessions focused on addressing community feedback.
November 2018: Prof. Crawford attended the 70th Southeastern Regional Meeting of the ACS (SERMACS) in Augusta, Georgia, where a MolSSI workshop on Best Practices in Software Development was held!
October 2018: Three of our papers were accepted this month! “Phloroglucinols from the Roots of Garcinia dauphinensis and their Antiproliferative and Antiplasmodial Activities“, “Calculating Optical Rotatory Dispersion Spectra in Solution Using a Smooth Dielectric Model“, and “Computational Chemistry Software and Its Advancement: Three Grand Challenge Cases for Computational Molecular Science“.
October 2018: Prof. Crawford gave a pedagogical lecture titled The Mysteries of Chirality, Solvation, and Optical Activity at the Quantum International Frontiers conference in Changsha, China!
October 2018: Prof. Crawford spoke at the Coalition for Academic Scientific Computation in Alexandria, Virginia.
September 2018: Prof. Crawford was invited to speak in the Department of Chemistry at Kansas State University in Manhattan, Kansas. He also gave a lecture in the Department of Chemistry at Kansas University in Lawrence, Kansas, before serving as the Plenary Speaker at the Kansas Physical Chemistry Symposium, also at Kansas State University.
August 2018: We also welcome our new graduate student, Susana Calderon!
August 2018: Prof. Crawford lands in the U.K., speaking at the European Association for Chemical and Molecular Science in Liverpool!
July 2018: Prof. Crawford continues his European travels with an invited lecture at the Universität Heidelberg in Heidelberg, Germany.
July 2018: Prof. Crawford served on a panel at the Platform for Advanced Scientific Computing (PASC) Conference in Basel, Switzerland.
June 2018: Our paper titled “On the Performance of Property-Optimized Basis Sets for Optical Rotation With Coupled Cluster Theory” was published in the Journal of Physical Chemistry A.
June 2018: Dr. Roberto Di Remigio attended the MolSSI Python Workshop in Pasadena, California.
June 2018: Kirk Pearce presented a poster at the 16th International Congress of Quantum Chemistry (ICQC) in Menton, France.
May 2018: The group is pleased to welcome two summer interns from IIT Bombay, Nikhil Bapat and Rageshwari Marolikar!
May 2018: The group congratulates Dr. Ashutosh Kumar on the completion of his dissertation and Ph.D. defense! He will continue on to a Post-Doc with Prof. Valeev here at Virginia Tech at the end of the summer.
April 2018: Prof. Crawford then gave a lecture at the SI2 Principal Investigator Conference also held in Washington, D.C.
April 2018: Prof. Crawford also organized the MolSSI SSE/SSI Workshop in Washington, D.C.! 15 PIs discussed the MolSSI and how it aims to help in software development.
April 2018: Prof. Crawford spoke at the 6th Molcas Developers’ Workshop at the Maria Theresia College of KU Leuven in Leuven, Belgium.
March 2018: Prof. Crawford rounded off the month, giving an invited lecture in the Department of Chemistry at the Royal Institute of Technology in Stockholm, Sweden!
March 2018: Prof. Crawford was also invited to speak at the 27th Austin Symposium on Structure and Dynamics in Dallas, Texas.
March 2018: Prof. Crawford, Dr. J. Coleman Howard, and Ashutosh Kumar gave talks at the 255th ACS National Meeting and Exposition in New Orleans, Louisana.
February 2018: Dr. Alexander Bazante presented two posters at the 2018 Sanibel Symposium on St. Simons Island.
January 2018: Prof. Crawford was invited to speak at the Department of Chemistry at the Norwegian University of Science and Technology in Trondheim, Norway.
November 2017: Prof. Crawford gave an invited lecture at the 25th International Conference on Current Trends in Computational Chemistry (CCTCC) held in Jackson, Mississippi. The quarter-century special meeting celebrated the work and retirement of Dr. Peter Pulay of the University of Arkansas!
November 2017: Prof. Crawford’s book chapter titled “Frontiers of Coupled Cluster Chiroptical Response Theory,” in Frontiers of Quantum Chemistry, is available online!
November 2017: The group hosted the 2017 Psi4 Worldwide Developers’ Conference. Participants from 7 institutions were treated to developer updates, food, breakout sessions, and lots of coffee. Ashutosh Kumar, Andrew James, and Ben Peyton gave lightning talks.
October 2017: Prof. Crawford was invited to take part in the Reilly Lectures at the Department of Chemistry and Biochemistry at Notre Dame University!
September 2017: The group welcomes Dr. Roberto Di Remigio who joins our group as a post-doc. Dr. Remigio did his Ph.D. in chemistry under Dr. Luca Frediani at University of Tromsø, Norway.
September 2017: Andrew James and Kirk Pearce travelled to the European Summer School in Quantum Chemistry (ESQC), 10 – 23 September 2017. Both Andrew and Kirk presented posters. The meeting was organized by Prof. Trond Saue.
September 2017: The group travelled to Munich, Germany for the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27 August – 1 September 2017. Prof. Crawford gave an invited lecture; Coleman Howard, Ashutosh Kumar, Andrew James, Kirk Pearce and Rachel Glenn presented posters. The meeting was organized by Prof. Dr. Christian Ochsenfeld.
August 2017: Finally, Prof. Crawford gave an invited lecture at the Coding Solvation Workshop in Livorno, Italy.
August 2017: Prof. Crawford spoke at the Conference on Femtochemistry in Cancun, Mexico. He also presented at the 254th National Meeting of the American Chemical Society in Washington, D.C.!
August 2017: We also welcome a new graduate student, Zhe Wang to the group!
August 2017: We welcome Dr. Alexander Bazante who will be joining our group as a post-doc. Dr. Bazante did his Phd. in chemistry under Dr. Rodney J. Bartlett at University of Florida.
July 2017: Prof. Crawford helped kick off the MolSSI sponsored workshop, Excited States: Electronic Structure and Dynamics, in Telluride, Colorado! This was the first US-based summer school and workshop on TD-DFT methods. There were 33 attending students, with 34 speakers.
July 2017: Prof. Crawford was invited to speak at the Department of Chemistry at Cal Poly in San Luis Obispo, California.
July 2017: Prof. Crawford’s Viewpoint titled “New Physical Insights in Theoretical and Computational Studies” was published in the Journal of Physical Chemistry A.
June 2017: Andrew James gave a talk at the PyQC workshop (now the MolSSI Python Workshop).
June 2017: The group hosted the third Molecular Response Properties Summer School, June 19 – 23. Patrick Norman (KTH Royal Institute of Technology), Trond Saue (Université Toulouse), Kenneth Ruud (University of Tromsø – The Arctic University of Norway), and our very own Daniel Crawford (Virginia Tech) made up the list of invited lecturers. 20 students and one visiting professor attended the summer school. A special thanks to Prof. Crawford, Laurie Good, and Kirk Pearce for organizing.
June 2017: Prof. Crawford gave an invited lecture at the MolSSI-sponsored Interoperability Workshop here at Virginia Tech!
May 2017: The new Psi4 paper titled “Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability” was published in the Journal of Chemical Theory and Computation.
May 2017: The group is pleased to welcome two summer interns from IIT Bombay, Shree Sowndarya and Imaad Ansari!
May 2017: Andrew James traveled to the MolSSI Tensor and Integrals Workshop in Asilomar, California!
May 2017: The group travelled to the University of Mississippi for the 2017 meeting of the Southeast Theoretical Chemistry Association (SETCA), May 18-20. Prof. Crawford gave an invited lecture; Coleman Howard gave a contributed lecture; and Ashutosh Kumar, Andrew James, and Kirk Pearce presented posters. The meeting was organized by Prof. Gregory S. Schumper and Prof. Nathan DeYonker. Congratulations to Ashutosh Kumar who won an award for his outstanding poster at the meeting!
May 2017: Our paper titled “Antiplasmodial Sesquiterpenoid Lactones from Trichospira verticillata: Structure Elucidation by Spectroscopic Methods and Comparison of Experimental and Calculated ECD Data” has been accepted in the Journal of Natural Products.
April 2017: Prof. Crawford was the Keynote Speaker at the High-Performance Computing User Forum in Santa Fe, New Mexico.
April 2017: Prof. Crawford spoke at the 2017 conference on Molecular Properties and Computational Spectroscopy titled: From Esoteric Effects to Novel Probing Tools in Pisa, Italy.
March 2017: Prof. Crawford spoke at the OpenEye CUP Meeting in Santa Fe, New Mexico.
February 2017: Prof. Crawford gave a talk at the NSF SI2 Principal Investigator Conference in Arlington, Virginia.
January 2017: Prof. Crawford gave an invited lecture at the 10th International Conference on Computational Physics in Macao, China.
January 2017: Our paper titled “Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory” has been accepted in Journal of Physical Chemistry A.
August 2016: The Crawford group welcomes new graduate students, Ruhee D’Cunha and Benjamin Peyton.
July 2016: Prof. Crawford, Andrew James and Ashutosh Kumar travelled to Uppsala, Sweden for 8th Molecular Quantum Mechanics Conference (MQM), June 26 – July 1, 2016. Prof. Crawford chaired a session; Ashutosh Kumar and Andrew James presented posters. The conference was organized by Prof. Roland Lindh. Congratulations to Ashutosh Kumar who won one of the best poster awards.
March 2016: The group welcomes Dr. James Coleman Howard who joins our group as a post-doc. Dr. Howard did his Phd. in chemistry under Dr. Gregory S. Schumper at University of Mississippi.
October-December 2015:The Crawford group has been pleased to host Roberto Di Remigio, a Ph.D. student with Prof.Luca Frediani at the Arctic University of Norway in Tromsø.November 2015:The group participated in the 2015 PSI Developers’ Meeting, hosted this year by Prof. Francesco Evangelista at Emory University.
October 2015:We were pleased to welcome Prof. Will Polik from Hope College in Holland, Michigan, for a brief visit to campus. Prof. Polik is a lead developer of the WebMO system.
August 2015: The Crawford group welcomes its newest graduate student, Kirk Pearce.
August 2015: Prof. Crawford was inducted as a Fellow of the American Chemical Society at the ACS National Meeting in Boston.
August 2015: Prof. Crawford participated in the workshop New Developments in Coupled Cluster Theory at the Telluride Science Research Center. The workshop is organized by Profs. Anna Krylov and Juergen Gauss.
June 2015: Our collaborative paper with Dr. Joachim Friedrich made the cover of Phys. Chem. Chem. Phys.!
J. Friedrich, H.R. McAlexander, A. Kumar, and T.D. Crawford, Phys. Chem. Chem. Phys. 17, 14284-14296 (2015)
June 2015: The group also hosted and organized the Molecular Response Properties Summer School, June 29 – July 3. This is the first time the school will be held in the U.S., and 25 students have registered.
June 2015: The Crawford group hosted and organized the third annual Software Summer School, June 22 – July 1. More than 40 students from theoretical chemistry groups across the U.S. have registered.
June 2015: We were pleased to welcome Dr. Javier Cerezo from Spain by way of Pisa, Italy, for a two-month collaborative visit to the group!
May 2015: Congratulations to Dr. Harley McAlexander on the completion of his dissertation and Ph.D. defense!
March 2015: The Crawford group was pleased to host Prof. Joachim Friedrich of U. Chemnitz for a brief return visit.
March 2015: The Crawford group was pleased to host Jean Quertinmont, a visting student from Benoît Champagne’s group at the University of Namur, Belgium, from March to June.
February 2015: Prof. Crawford spent a week visiting his collaborators Antonio Rizzo andFabrizio Santoro at the Consiglio Nazionale delle Ricerche in Pisa, Italy, and gave lectures at the CNR and at the Scuola Normale Superiore.
January 2015: Cecilia Clementi organized a workshop at Rice University focused on a software institute for the molecular sciences. Prof. Crawford gave a presentation on conceptualization activities in computational chemistry.
November 2014: The PSI4 Developers’ Workshop at Georgia Tech held November 14-15 was a huge success! Thank you to David Sherrill and his group for hosting and organizing.
October 2014: Prof. Crawford gave an invited lecture at the 2014 Southeast Regional Meeting of the American Chemical Society (SERMACS) in Nashville, Tennessee, on October 18th. The symposium was organized by Prof. Jing Kong of Middle Tennessee State University.
October 2014: Prof. Crawford gave an invited lecture at the 2014 meeting of the World Association of Theoretical and Computational Chemists (WATOC) in Santiago, Chile, on October 6th.
September 2014: Prof. Crawford was invited to speak at the Berkeley S2I2 Workshop focused on biomolecular simulations. The meeting was organized September 19-20 by Profs. Teresa Head-Gordon, Vijay Pande, Shantenu Jha, and Cecilia Clementi.
September 2014: Prof. Crawford gave an invited lecture at the 16th European Seminar on Computational Methods in Quantum Chemistry held 10-13 September in Houffalize, Belgium. The meeting was organized by Prof. Benoît Champagne.
August 2014: The Crawford group welcomes its newest graduate student, Andrew M James.
August 2014: Prof. Crawford gave an invited lecture at the 2014 Current Topics in Theoretical Chemistry conference in Nha Trang, Vietnam, August 25-29. The meeting was organized by Prof. Andreas Savin.
August 2014: Prof. Crawford gave an invited lecture in a symposium in memory of Prof. Nicholas Handy at the fall ACS national meeting in San Francisco on August 14th. The meeting was organized by Drs. Julia Rice (IBM Almaden) and Timothy Lee (NASA Ames).
August 2014: Prof. Crawford and Prof. Theresa Windus (Iowa State U.), organized the symposium, “The Future of Computational Chemistry,” at the fall ACS National Meeting in San Francisco, August 14-20. The event featured nearly 70 invited and contributed lectures.
July 2014: Prof. Crawford served as an instructor for the second Software Summer School, organized by Prof. Robert Harrison at Stony Brook University. The School is part of the Sustainable Software Innovation Institute conceptualization effort (of which Prof. Crawford is the principal investigator) and more than 30 students attended the meeting.
July 2014: Prof. Crawford gave an invited lecture at the conference “Electronic and Magnetic Properties of Chiral Structures and their Assemblies,” organized by Profs. Ron Naaman, David Beratan, Spiros Skourtis, and David Waldeck at the Telluride Science Research Center.
May 2014: Prof. Crawford gave an invited lecture at the 2014 meeting of the Southeast Theoretical Chemistry Association (SETCA) at Emory University, May 16-17. The meeting was organized by Prof. Francesco Evangelista.
May 2014: Prof. Crawford spoke at the International Symposium on Frontiers of Theoretical and Computational Chemistry, to be held at Peking University in Shenzhen, China, May 5-6, 2014. The meeting honored the many scientific accomplishments of Profs. Henry F. Schaefer III and Leo Radom on the occasion of their 70th birthdays.
April 2014: Congratulations to Taylor Mach, who successfully defended his Ph.D. on April 21st! All the best to the new Dr. Mach!
April 2014: Prof. Crawford gave invited seminars at the U. Rutgers campuses at New Brunswick and Newark on April 15th and 16th, respectively. The visits were hosted by Profs. Darrin York and Michele Pavanello.
April 2014: Prof. Crawford gave an invited lecture at the NanoHub User Conference in Phoenix, Arizona, on April 10th. The meeting was organized by the NanoHub director, Prof. Gerhard Klimeck of Purdue U.
March 2014: Prof. Crawford gave an invited lecture and participated in a parallel infrastructure workshop in Manhattan, March 28-30. The event was organized by Prof. Robert Harrison of Stony Brook U. and was associated with the burgeoning Sustainable Software Innovation Institute.
March 2014: The Crawford group was pleased to host Prof. Joachim Friedrich of U. Chemnitz for a six-week collaborative visit, February 18th to March 2nd.
March 2014: Prof. Crawford gave an invited lecture at the 25th Austin Symposium on Molecular Structure and Dynamics in Dallas, Texas, March 1-4, 2014. The meeting was organized by Profs. Elfi Kraka and Dieter Cremer of Southern Methodist University.
February 2014: Prof. Crawford served as a panelist at the recent NSF PI workshop on Software Infrastructure for Sustained Innovation, representing the Software Institute for Chemistry and Materials.
February 2014: Prof. Crawford gave an invited lecture, co-organized a symposium, and served on a panel discussion at the recent meeting of the Society for Industrial and Applied Mathematics (SIAM) on Parallel Processing for Scientific Computing in Portand, Oregon, February 18-21.
January 2014: Congratulations to Taylor Mach, whose paper “Computing Optical Rotation via an N-Body Approach” was accepted by Theoretical Chemistry Accounts.
December 2013: Prof. Anna Krylov of our S2I2 team organized a tensor workshop at Laguna Beach, California. Contributions from 27 participants sparked many useful discussions about the future of the field.November 2013: Prof. Crawford participated as a panelist at the first Workshop on Sustainable Software for Science: Practice and Experiences, held at SC13 in Denver, Colorado.
November 2013: Prof. Crawford and Prof. Lyudmila Slipchenko (Purdue U.) organized a symposium at the Southeast Regional Meeting of the American Chemical Society in Atlanta, Georgia. The symposium, “Electronic Structure in Complex Environments,” featured 15 invited lectures from leaders in the field. Taylor Mach gave a lecture on his recent research on application of the many-body expansion to chiroptical properties.
October 2013: An excellent conference on Excited States and Complex Environments was organized in Münster, Germany, by Johannes Neugebauer (Münster), Christian Mück-Lichtenfeld (Münster), Nikos Doltsinis (Münster), Michael Rohlfing (Münster), and Andreas Dreuw (Heidelberg). Prof. Crawford gave an invited lecture at the meeting, served as a poster judge, and enjoyed the Westphalian food too much.
October 2013: Prof. Crawford gave an invited lecture in the Department of Chemistry at the University of Tübingen in Germany, hosted by Prof. Dr. Holger Bettinger.
August 2013: Prof. Crawford gave an invited lecture at the 8th Congress of the International Society for Theoretical Chemical Physics in Budapest, Hungary. He was elected to the ISTCP Board of Directors at the meeting.
August 2013: Congratulations to former group member, Dr. Ryan Fortenberry, who started as an assistant professor at Georgia Southern University!
July 2013: The Crawford group hosted the first Software Summer School at Virginia Tech. The School is part of the Sustainable Software Innovation Institute conceptualization effort (of which Prof. Crawford is the principal investigator) and 26 students attended the inaugural meeting.
June 2013: Prof. Crawford gave an invited lecture at a special conference honoring Prof. Trygve Helgaker of the University of Oslo, Very Accurate and Large Computations and Applications, which was held in Fevik, Norway. While there, he discovered that southern Norway apparently has a special affinity for his work.
|A dead-end street in Fevik, Norway.
June 2013: Prof. Crawford gave an invited lecture at the 7th Molecular Quantum Mechanicsconference in Lugano, Switzerland, which was held in honor Prof. Rodney J. Bartlett.
February 2013: Prof. Crawford gave a lecture in the Department of Chemistry at the University of Washington in Seattle, Washington, on February 6th. Profs. David Masiello and Xiaosong Li hosted the visit.
January 2013: Prof. Crawford attended a meeting at the NSF in Arlington, Virginia, for PIs in the Software Infrastructure for Sustained Innovation (SI2) program.
January 2013: The kick-off meeting for our software innovation institute was held January 7-8, 2013, at the Virginia Tech Executive Conference Center in Arlington, Virginia. The event was attended by 25 S2I2 participants and NSF program representatives.
November 2012: We have put together a new website for our NSF-funded “conceptualization phase” project: “A Sustainable Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)”.
September 2012: Prof. Crawford gave a plenary lecture at the CECAM conference on vibrational optical activity in Pisa, Italy. The meeting was organized by Chiara Cappelli (Università di Pisa/Scuola Normale Superiore, Italy), Kenneth Ruud (University of Tromsø, Norway), Magda Pecul-Kudelska (University of Warsaw, Poland), and Rina Dukor (BioTools, Inc.).
September 2012: Prof. Crawford gave an invited lecture at the University of Southampton, hosted by collaborator, Dr. Chris-Kriton Skylaris.
July 2012: Prof. Crawford gave an invited lecture at the biennial Gordon Conference on Computational Chemistry at Mt. Snow Resort in West Dover, Vermont. The meeting was organized by Julia Rice of IBM Research and Jay Ponder from Washington University. Prof. Crawford’s lecture focused on excited states and interstellar chemistry.
July 2012: We were pleased to host visiting graduate students, Sangita Sen and Avijit Shee, for most of the month of July. They joined us from Prof. Debashis Mukherjee’s group at the Raman Centre for Atomic, Molecular and Optical Sciences, part of the Indian Association for the Cultivation of Science in Kolkata, India.
July 2012: Prof. Crawford gave an invited lecture at the conference, “Coupled Cluster Theory and Related Techniques,” a satellite symposium of the 2012 International Congress of Quantum Chemistry. The symposium was held at the Joint Institute for Laboratory Astrophysics (JILA) in Boulder, Colorado, July 1-3, and was organized by Profs. John Stanton (U. Texas) and Juergen Gauss (U. Mainz).
June 2012: We were pleased to host Prof. Rollin King and his student, Sarah Gretemann-Leo, from Bethel University in St. Paul, MN, for a brief visit to work on a new collaboration modeling solvation effects.
June 2012: Prof. Crawford gave an invited lecture at Chirality 2012, which was held in Ft. Worth, Texas, June 10-13. The meeting was organized by Profs. Daniel Armstrong and Kevin Schug of U. Texas, Arlington.
May 2012: The Crawford group is pleased to host summer research fellow, Mr. Ashutosh Kumar, from the Indian Institute of Technology (IIT) in Kharagpur, India.
May 2012: Dr. Ryan Fortenberry officially graduated as he participated in the Virginia Tech Graduate School commencement exercises. Prof. Crawford was proud to hood him during the ceremony.
May 2012: Prof. Crawford gave an invited lecture at the 2012 Southeastern Theoretical Chemistry Association (SETCA) meeting in Athens, Georgia. The meeting was organized by Prof. Wesley D. Allen.
May 2012: Prof. Crawford received the Virginia Tech Department of Chemistry’s Viers faculty teaching award for 2012. He is the first faculty member to have won the award twice (last in 2005).
April 2012: The new PSI4 website is now open for business!
April 2012: Prof. Crawford gave an invited lecture at the NASA Astrobiology Conference in Atlanta, Georgia. The quantum chemistry symposium at the meeting was organized by newly minted Ph.D., Ryan Fortenberry.
April 2012: Prof. Crawford was chosen to receive Virginia Tech’s Alumni Award for Research Excellence. This annual award goes to two faculty members chosen from among the university’s 1,300 faculty.
April 2012: Prof. Crawford was honored to give the Robert S. Mulliken lecture at the University of Georgia on 15 April 2012.
March 2012: A second PSI4 workshop of the year was held at Georgia Tech, in Atlanta, Georgia, in preparation for the upcoming beta2 release of the code.
March 2012: Prof. Crawford attended the ACS national meeting in San Diego, his first as the PHYS Division’s secretary/treasurer.
March 2012: The first beta release of PSI4 is now available to select collaborators!
February 2012: Congratulations to our newest Ph.D., Dr. Ryan Fortenberry, who successfully defended his dissertation on February 21st.
February 2012: We have launched a new website for the ACS Physical Chemistry Division (PHYS).
January 2012: A PSI4 workshop was held at Georgia Tech in Atlanta. Several members of the Crawford group participated as we work toward the first public release of the new version of the code.
December 2011: Prof. Crawford has been elected to serve as the secretary/treasurer of the Physical Chemistry (PHYS) Division of the American Chemical Society. His term began will run through the next five years, ending after the fall national ACS meeting in 2016.November 2011: We hosted a workshop entitled, “Enabling the Next Generation of Quantum Chemistry”, November 9th and 10th here on the Virgina Tech campus. This event focused on the development of shared software infrastructure for electronic structure theory packages, such as PSI4. The workshop was jointly sponsored by the U.S. National Science Foundation and the U.K. Engineering and Physical Sciences Research Council (EPSRC).
|Participants at the NSF/EPSRC Software Workshop at Virginia Tech, November 9-10, 2011. From left to right:
Edward Valeev (VT), Keith Refson (Rutherford Appleton Laboratory), David Sherrill (Georgia Tech), Lyudmila Slipchecnko (Purdue U.), Paul Kelly (Imperial College, London), Anna Krylov (U. Southern California), Peter Knowles (Cardiff U.), Chris-Kriton Skylaris (U. Southampton), Eric Deumens (U. Florida), Ram Ramanujam (LSU), Francis Russell (Imperial College, London), Berny Schlegel (Wayne State U.), Ryan Fortenberry (VT), Martyn Guest (Cardiff U.), Justus Calvin (VT), Robert Harrison (U. Tennessee), Todd Martinez (Stanford U.), Taylor Mach (VT), Daniel Crawford (VT), Simon McIntosh-Smith (U. Bristol)
October 2011: Prof. Crawford’s new paper with Prof. Kenneth Ruud of the University of Tromsø on the first computation of Raman optical activity spectra using coupled cluster theory has been identified as a “very important paper” by ChemPhysChem. The journal has issued a press release on the work.
October 2011: Prof. Crawford has been elected the new secretary/treasurer of the Physical Chemistry Division of the American Chemical Society. He succeeds Prof. Anne McCoy of Ohio State University whose excellent work during the last five years has set the bar very high, to say the least. His term runs through the end of 2016.
September 2011: Prof. Crawford gave an invited lecture at the 7th Congress of International Society for Theoretical Chemical Physics (ISTCP) in Tokyo on September 3rd. The meeting was held at Waseda University and was organized by Prof. Hiromi Nakai.
August 2011: Prof. Crawford gave an invited lecture at the 47th Symposium for Theoretical Chemistry held at Sursee, Switzerland, August 21-25, 2011. The meeting was organized by Prof. Markus Reiher of the ETH in Zürich.
August 2011: The group wishes all the best to fifth-year student, Ryan Fortenberry, who left August 3rd for a short trip to South Africa and Botswana. Safe travels, Ryan!
July 2011: Prof. Crawford gave a plenary lecture at the 13th International Conference on Chiroptical Spectroscopy, held at Oxford, U.K. July 24-28, 2011.
July 2011: All the current Crawford-group members (and a former one) presented posters on their research at the 2011 WATOC meeting in Santiago de Compostela, Spain. In addition, congratulations go to Ryan Fortenberry and Marianne Mosch won poster prizes in an extremely competitive field.
July 2011: Prof. Crawford received the 2010 Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC) before his plenary lecture at the recent congress in Santiago de Compostela, Spain. The prize is awarded annually to “the outstanding computational chemist in the world under the age of 40.”
July 2011: The 2011 Cottrell Scholar conference was held at the Westin La Paloma Resort in Tucson, Arizona, July 6-8. The meeting, which is sponsored and organized by the Research Corporation, brings together Cottrell Scholars to discuss their research and education efforts.
June 2011: Prof. Crawford gave an invited lecture at the 2011 European Seminar on Computation Methods in Quantum Chemistry, which was held at Oscarsborg Fortress in Drøbak, Norway, June 16-19. The meeting was organized by Profs. Trygve Helgaker (U. Oslo), Jürgen Gauss (U. Mainz), and Fred Manby (U. Bristol).
|Participants at ESCMQC 2011 (photo courtesy R. Lindh)
June 2011: Prof. Crawford participated in a workshop on scientific software grand challenges, sponsored by the U.S. National Science Foundation and the U.K. Engineering and Physical Sciences Research Council. The meeting was held at Oxford University, June 13-15.
May 2011: Kudos go to Prof. Crawford’s teaching assistants for General Chemistry for Majors (CHEM 1055/1056), Joan Zapiter (Brewer research group) and Harley McAlexander (Crawford group), both of whom did a superb job with their recitation sections.
March 2011: Prof. Crawford gave a lecture at the 241st national meeting of the American Chemical Society in a symposium on local and fragment methods, organized by Profs. So Hirata and John Zhang.
March 2011: Prof. Crawford, Taylor Mach, and Harley McAlexander participated in a programmer’s workshop on PSI4 at Georgia Tech. The workshop was organized by Prof. David Sherrill and his group.
January 2011: We are pleased to welcome into the Crawford group new graduate students Marianne Mosch from Methodist College in Fayetteville, North Carolina, and Harley McAlexander from Mississippi College in Clinton, Mississippi.
December 2010: Prof. Crawford gave an invited lecture at Pacifichem 2010 in Honolulu, Hawaii on December 18th. And this time (unlike 2005) he did actually go to the beach for about 15 minutes.
June 2010: We were pleased to have Grant Lindh from Bethel University in St. Paul, Minnesota, as an undergraduate researcher in the Crawford lab for the summer of 2010. Grant had two projects: analysis of the effect of orbital optimization on optical rotations in chiral molecules and the role of doubly excited states in the electronic spectra of conjugated molecules.
May 2010: The latest in the Molecular Quantum Mechanics series of international conferences was held May 24-29, 2010 at the University of California, Berkeley in honor of Prof. Fritz Schaefer and his many contributions to quantum chemistry. Prof. Crawford was a co-organizer of the event with Profs. Rod Bartlett, Martin Head-Gordon, and David Sherrill. The Crawford group presented posters at the meeting.
May 2010: Dr. Ben Mintz accepted a postdoctoral position at Oak Ridge National Lab and departed the Crawford group on May 3rd. We miss him already!
May 2010: The Crawford group participated in the 2010 Southeastern Theoretical Chemistry Association meeting, which was held May 21-22 at the University of South Carolina. Profs. Vitaly Rassalov, Sophya Garashchuk, and Andreas Heyden were this year’s organizers.
April 2010: Prof. Crawford gave a C4 seminar on April 29th at the ETH in Zürich, Switzerland, hosted by Prof. Hans Peter Lüthi.
February 2010: The 50th Sanibel Symposium was held at St. Simon’s Island, Georgia, February 24th through March 2nd, and was organized, as always, by the Quantum Theory Project at the University of Florida. The Crawford Group participated in the meeting: Ryan Fortenberry, Taylor Mach, and Dr. Ben Mintz all presented posters on their recent work on radicals, and Prof. Crawford gave a lecture highlighting the group’s research on chiral molecules.
January 2010: The Raman Center for Atomic, Molecular, and Optical Sciences at the Indian Association for the Cultivation of Science in Kolkata, India hosted the conference, “Recent Advances in Many-Electron Theories” January 5-7. The event was organized by Prof. Debashis Mukherjee, and Prof. Crawford gave an invited lecture.
October 2009: Prof. Crawford visited the Department of Chemistry at the University of South Carolina, hosted by Prof. Vitaly Rassolov.
September 2009: The Crawford group participated in the 2009 PSI Developers Workshop September 24th and 25th. This year’s workshop was hosted by the Center for Computational Chemistry at the University of Georgia.
August 2009: We are pleased to welcome new graduate student, Taylor Mach, who joins us from Bethel University in St. Paul, Minnesota. Taylor has received a prestigious graduate fellowship from the Institute for Critical Technology and Applied Science.
August 2009: Best wishes to Ryan Fortenberry and Lauren Fix on their marriage which started on Saturday, August 8th!
June 2009: Congratulations to Dr. Ben Mintz and his wife, Christina, on the birth of their daughter, Gianna Isabella, on Wednesday, June 24th, at 6:08 am!
June 2009: Prof. Crawford gave a lecture at the Danish Society for Chemistry meeting in Odense, Denmark on June 12th. The theory section of the meeting was organized by Prof. Hans Jørgen Aagaard Jensen.
March 2009: The workshop, “Recent Advances in Efficient Electron Correlation Methods”, was held in Bensberg, Germany on March 11-13. The event was sponsored by the Deutsche Forschungsgemeinschaft and organized by Dr. Michael Hanrath (Uni. Köln), Dr. Alexander Auer (Uni. Chemnitz), and Prof. Dr. Christian Ochsenfeld (Uni. Tübingen). Prof. Crawford gave an invited lecture with a very long title.
February-August 2009: Prof. Crawford will serve as a visiting professor at the Center for Theoretical and Computational Chemistry at the University of Tromsø (hosted by Prof. Kenneth Ruud February to May) and the University of Oslo (hosted by Prof. Trygve HelgakerMay to August).
November 2008: The 2008 Southeast Regional Meeting of the American Chemical Society (SERMACS) included a symposium on “Advances in Chirooptical Methods”, organized by Prof. Prasad Polavarapu of Vanderbilt University. The meeting was held in Nashville, Tennessee, November 12-15, and Prof. Crawford spoke on some of the group’s more recent work on optical activity of large molecules.September 2008: The second Theory and Applications of Computational Chemistry (TACC)conference was held in Shanghai, China, September 22-28. Prof. Crawford gave an invited talk on optical activity, local correlation, and coupled cluster theory.
|September 2008: The congress of the World Association of Theoretical Chemists (WATOC), was held in Sydney, Australia, September 14-19. The event was superbly organized by Prof. Leo Radom. Prof. Crawford gave an invited talk on the PSI3 quantum chemistry program package.
August 2008: Prof. Crawford gave a talk at the seventh national conference of the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), held at Hamilton College in Clinton, NY, August 3-5.
July 2008: The sixth congress of the International Society for Theoretical Chemical Physics (ISTCP) was held July 19-24 at the University of British Columbia in Vancouver. The conference is organized by Prof. Alexander Wang. Prof. Crawford’s talk provided an overview of ab initio calculations of optical activity.
July 2008: The 2008 Cottrell Scholar conference was held at the Hilton El Conquistador Resort in Tucson, Arizona, July 9-13. The meeting, which is sponsored and organized by the Research Corporation, brings together Cottrell Scholars to discuss their research and education efforts. Prof. Crawford gave a talk on a series of “computational experiments” he has implemented in the VT undergraduate laboratory curriculum.
July 2008: The 13th international workshop on Quantum Systems in Chemistry and Physics (QSCP) was held at Michigan State University in East Lansing, Michigan. The event is being organized by Prof. Piotr Piecuch. Prof. Crawford spoke on recent work in local correlation.
June 2008: The symposium, “50 Years of Coupled Cluster Theory,” at the University of Washington’s Institute for Nuclear Theory was a tremendous success. The symposium brought together electronic structure and nuclear structure theorists to interact and to celebrate the essential contributions of Profs. Fritz Coester, Hermann Kümmel, Jiří Čížek, and Josef Paldus. Prof. Crawford gave a talk about the group’s recent work on optical activity.
June 2008: We hosted the first University of Richmond/Virginia Tech Theoretical Chemistry Summit in the Crawford labs here in the Department of Chemistry at VT. Carol Parish, Kelling Donald, and René Kanters and their students at UR joined us here in Blacksburg for a full day of lectures and discussion of both schools’ recent research in computational chemistry. Here’s a photo from the event.
May 2008: Prof. Crawford gave an invited lecture on May 28th at the 91st Canadian Society for Chemistry Conference and Exhibition in Edmonton, Alberta, as part of a symposium honoring Prof. Michael Gerry.
May 2008: The 2008 meeting of the Southeastern Theoretical Chemistry Association was held on May 16 and 17 at the University of Alabama in Tuscaloosa, and Prof. Crawford gave an invited talk. The event was organized by Prof. David Dixon. Congratulations go to Ryan Fortenberry, who won an award for his outstanding poster at the meeting!
April 2008: Prof. Crawford gave a presentation at the upcoming 235th national meeting of the American Chemical Society as part of the symposium on Computational Spectroscopy organized by Profs. Krishnan Raghavachari and Bernhard Schlegel.
February 2008: We hosted the “5th Workshop on Software Development in Electronic Structure Theory” here at Virginia Tech, with attendees from the University of Georgia, Georgia Tech, and the University of Chicago.
January-February 2008: We were pleased to have Prof. C. David Sherrill visiting our lab until the beginning of March as part of his sabbatical leave from the Department of Chemistry and Biochemistry at Georgia Tech.
|December 2007: The December 6th issue of J. Phys. Chem. A includes a feature article from the Crawford group, including the cover image to the right.
September 2007: Prof. Crawford gave a talk and served as a session chair at the XIIth Workshop on Quantum Systems in Chemistry and Physics at the Royal Holloway University of London. Some photos of the event are available here. The 2008 QSCP meeting was organized by Prof. Piotr Piecuch at Michigan State University.
August 2007: Prof. Crawford gave a talk at the Laboratoire de Chimie Quantique at the Université Louis Pasteur in Strasbourg, France on August 28th. Prof. Alain Strich and Dr. Chantal Daniel were most gracious hosts.
July 2007: The 2007 PSI3 workshop was held at the Center for Computational Chemistry (CCC) at the University of Georgia on July 27 and 28. About 20 developers attended the meeting, which was perhaps our most productive to date. Some candid photos can be found here. After the meeting, Prof. Wesley Allen and his family took us up to Russell Lake for some boating, innertube-riding, and attempted water skiing. More photos of the event can be found here.
May-June 2007:“Molecular Quantum Mechanics: Analytic Gradients and Beyond”, an international conference honoring Prof. Peter Pulay, was held in Budapest, Hungary, May 29 – June 3, 2007. Prof. Crawford was fortunate to serve as a session chair at the meeting.
May 2007:Virginia Tech hosted the 36th annual meeting of the Southeastern Theoretical Chemistry Association (SETCA) on May 18th and 19th, 2007. Profs. Crawford, Troya, and Valeev organized the meeting.
March 2007:Prof. Crawford recently co-organized “Implications and Applications of Chirality in Physical Chemistry”, a symposium at the 233rd national meeting of the American Chemical Society, Chicago, Illinois, March 25-29, 2007.