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
- 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 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 by:
- National Science Foundation CAREER Program
- Department of Energy Office of Basic Energy Sciences
- American Chemical Society Petroleum Research Fund
- The Alfred P. Sloan Foundation
Contact
E-mail: evaleev at vt dot edu
Office: 403 Davidson Hall
Office Phone: 540-231-8218
Lab: 325 Davidson Hall
Lab Phone: 540-231-4383
Fax: 540-231-3255
