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Welcome to Valeev Group

Our group works towards accurate quantum-mechanical prediction of properties of molecules and materials. The main focus on the development of mathematical and numerical models and their implementation in computer programs. On this site you can learn about us, our research, and access the educational and research materials as well as the software we develop. Please browse around.

We are a young group and always seek motivated minds to engage in research. If you are interested in joining our group, please contact Prof. Edward Valeev.

News

• November 9, 2012: Welcome to Dr. Andrey Asadchev, who just joined our group as a Postdoctoral Research Associate! He obtained his Ph.D. from Iowa State University under the supervision of Prof. Mark Gordon. Добро пожаловать, Андрей!
• October 8, 2012: Our recent manuscript published in The Journal of Chemical Physics was one of Top 20 Most Read in September 2012!
• August 28, 2012: Welcome to Mr. Drew Lewis, a first year graduate student who joined our group!
• April 19, 2012: Jinmei's article on fragment method for ionized clusters will be published in a special themed issue of Phys. Chem. Chem. Phys.
• April 18, 2012: Time for Spring cleaning! One mega-update:
  • In December 2011, Liguo started his new position in the lab of Prof. Todd Martinez at Stanford ... Good luck, Liguo!
  • Dr. Curt Janssen, our long-time collaborator and MPQC architect started his new position at Google. We will try to take care of MPQC from now on.
  • Our R12/F12 review article in Chemical Reviews is out.
  • In January 2012, Mr. Fabijan Pavošević, a first-year graduate student from Croatia joined our group.
  • On February 23, 2012 Liguo's wife gave birth to two brand-new babies!
  • In April 2012 Florian started his new position as a researcher at Humboldt-Universität zu Berlin. Good luck, Florian!
  • On April 9, 2012 Justus passed his preliminary examination and admitted to the Ph.D. candidacy.
August 12, 2011: The new standard for the C++ language that we use in all of our software development has been recently unanimously approved by ISO. C++0x = C++11? Let's hope so!
June 2, 2011: Liguo's recent article on cumulants of reduced density matrices was among top 20 most downloaded articles for the month of June in J. Chem. Phys. Congrats, Liguo!
June 29-30, 2011: The Valeev Group (well, most of it) will attend the MADNESS Developer Workshop in Knoxville, TN hosted by the fearless MAD-leader Dr. Robert Harrison. The primary goal of the workshop is to discuss the future of MADNESS and get some work started.
June 22, 2011: MADNESS won one of R&D 100 Awards. These awards have been given annually for 49 years to 100 most technologically significant products introduced into the marketplace over the past year. In the words of Joe Biden, this is a BFD. Congrats to the entire MADNESS team (including Florian and Justus)!
June 2, 2011: Liguo's recent article that presents an interesting view of cumulants of reduced density matrices has been published in J. Chem. Phys. Congrats, Liguo!
Apr. 25, 2011: Version 2.0 of the Libint library has been (finally) released to the public. The new version uses a completely redesigned compiler core that generates faster code. It provides support for electron repulsion integrals over (contracted) Gaussian functions, their arbitrary-order geometric derivatives, and certain Gaussian geminal integrals that appear explicitly correlated F12 methods. You can download the compiler and/or pre-generated library from Sourceforge.
Apr. 11, 2011: Florian's article on the use of tensor decompositions in conjunction with adaptive multiresolution representations has been published in J. Chem. Phys. and selected as a research highlight. Congrats, Florian!
Apr. 11, 2011: Welcome to Mr. Dmitry Bykov, graduate student at Universität Bonn with Prof. Frank Neese. Dima will spend the next next two weeks in our group to work on analytic properties in ORCA. Добро пожаловать, Dima!
Dec. 15, 2010: Welcome to Mr. Matthew Christian, first-year graduate student in Chemistry, who just joined our group! He obtained his undergraduate degree from the University of California at Santa Barbara.
Nov. 5, 2010: Liguo's article on perturbative correction to the basis set error of CASSCF has been published in J. Chem. Phys.
Oct. 20, 2010: Source repository for Libint compiler is now world-readable! It is hosted by Sourceforge.net. See here for more information.
July 9, 2010: 1+1=2! Jinmei and Justus, wishing you many happy years together!
May 31 - June 1, 2010: Dr. Sebastian Höfener who recently got his doctoral diploma with Prof. Wim Klopper at Karlsruhe Institute of Technology visited our group and gave an invited seminar on his recent work in explicitly correlated methods.
May 21-29, 2010: The Valeev Group will attend two back-to-back conferences. First, Liguo Kong and Florian Bischoff will give talks and Jinmei Zhang and Justus Calvin will present posters at 2010 Annual Meeting of The Southeastern Theoretical Chemistry Association (SETCA) at The University of South Carolina. Next, the group will travel to Berkeley, CA to attend Molecular Quantum Mechanics 2010: An International Conference in Honor of Professor Henry F. Schaefer III.
May 15, 2010: Prof. Valeev has been named the 2010 John C. Schug Faculty Research Award winner. These annual awards are the highest research recognition in our Department.
April 29 - May 1, 2010: Florian Bischoff, Justus Calvin, and Prof. Valeev visited Dr. Robert Harrison at the University of Tennessee in Knoxville, TN and did joint work on MADNESS.
April 27, 2010: Prof. Valeev has been named a 2010 Camille Dreyfus Teacher-Scholar.
April 22-24, 2010: Prof. Anna Krylov of the University of Southern California visited our department and gave a Highlands Seminar on her recent work.
April 7, 2010: Congratulations to Jinmei Zhang on successfully passing her preliminary examination and becoming a Ph.D. candidate!
March 11, 2010: A recent paper by Prof. Valeev produced in collaboration with Dr. Toru Shiozaki and Prof. So Hirata was selected among the 2009 Journal of Chemical Physics Editor's Choice.
January 20, 2010: Theory Sale, anyone?
November 22, 2009: Florian Bischoff won a postdoctoral fellowship from Deutscher Akademischer Austausch Dienst (German Academic Exchange Service). The fellowship will support Florian's research and conference travel until December 2011. Great job, Florian!
November 22, 2009: Our VT colleague, Prof. T. Daniel Crawford won the 2010 WATOC Dirac Medal ``for a range of outstanding advances in theoretical chemistry, including reduced-scaling coupled-cluster methods for computing optical rotation and CD spectra of large chiral molecules''. This distinction is highly prestigious and well-deserved. Salut, Daniel!
October 28-31, 2009: Prof. Marcel Nooijen of the University of Waterloo (Canada) visited our group and gave a Highlands Seminar on his recent work.
August 26, 2009: Welcome to Dr. Florian Bischoff, who just joined our group as a Postdoctoral Research Associate! He obtained his Ph.D. from Karlsruhe Universität under the supervision of Prof. Wim Klopper.
August 21, 2009: Prof. Fred Manby of University of Bristol, UK visited our department and gave a talk about his recent work.
August 3-8, 2009: Our group participated in the first annual Summer School in High-Performance Computing in Chemistry (HPC-CHEM). This event was also attended by researchers from University of Alabama, Georgia Tech, Cornell University, University of Tennessee, Argonne National Laboratory and Oak Ridge National Laboratory.
July 30, 2009: The new 1024-core departmental cluster Cerebro has arrived! It was funded by the National Science Foundation CRIF:MU award CHE-0741927 and engineered by Hewlett-Packard.
July 23, 2009: Welcome to Dr. Liguo Kong, who just joined our group as a Postdoctoral Research Associate! He obtained his Ph.D. from the University of Waterloo under the supervision of Prof. Marcel Nooijen.
June 4, 2009: Prof. Valeev won an NSF CAREER Award.
May 1, 2009: Sandra Hobson was awarded the Undergraduate Research Award given out annually by our department. Every year three such awards are made to the students who had outstanding research achievements. The award comes with a $100 check. Congratulations, Sandra!
Apr. 3, 2009: Sandra's paper on the post-Born-Oppenheimer effects on molecular electric dipole moments has appeared in the online edition of Molecular Physics. This paper will be part of the upcoming Special Issue in the Honor of Professor Henry F. Schaefer III.
Mar. 16, 2009: Sandra Hobson will present the results of our research on the post-Born-Oppenheimer effects on molecular dipole moments at the fourth annual Atlantic Coast Conference (ACC) Meeting of the Minds undergraduate research conference in at North Carolina State University on April 2-4.
Mar. 16, 2009: Our Libint library has been incorporated into the main development trunk of ORCA, one of the leading freely-available electronic structure packages developed by Prof. Neese and his co-workers. An upcoming release of ORCA should include Libint-generated code.
Feb. 19, 2009: Prof. Valeev won a Hewlett-Packard Outstanding Junior Faculty Award.
Feb. 17, 2009: Prof. Valeev is named a 2009 Sloan Research Fellow.
Welcome to Ms. Jinmei Zhang, who joined our group this semester!
Two papers from our group appeared in special issue "Explicit-r₁₂ correlation methods and local correlation methods" of Physical Chemistry Chemical Physics.
Psi3 workshop took place at Virginia Tech on Feb. 22-23, 2008.
Nov. 13, 2007: The recent CCSD(2)_R12 article appears online.

Acknowledgements

We are grateful for the generous support of our work in past and present by:

• The U.S. National Science Foundation
• The U.S. Department of Energy
• The U.S. Air Force Office of Scientific Research
• The ACS Petroleum Research Fund
• The Alfred P. Sloan Foundation
• The Camille & Henry Dreyfus Foundation

Contact

E-mail: evaleev at vt dot edu
Phone: 540-737-8268
Office: 1103 Hahn Hall South
Lab: 300/314 Hahn Hall South
Fax: 540-231-3255

All content (C) 2006-2011 Edward Valeev