Award Abstract #0625419 Collaborative Research: Cyberinfrastructure and Research Facilities: Center for Studying Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species
Evelyn M. Goldfield
CHE Division of Chemistry
MPS Directorate for Mathematical & Physical Sciences
Start Date:
September 1, 2006
Expires:
August 31, 2011 (Estimated)
Awarded Amount to Date:
$2006200
Investigator(s):
Anna Krylov krylov@usc.edu (Principal Investigator)
Clifford Johnson (Co-Principal Investigator)
Wee Ling Wong (Former Co-Principal Investigator)
Sponsor:
University of Southern California
University Park
Los Angeles, CA 90089 213/740-7762
NSF Program(s):
CHEMICAL INSTRUMENTATION
Field Application(s):
Program Reference Code(s):
OTHR, 7569, 0000
Program Element Code(s):
1938
ABSTRACT
Anna Krylov and Wee Ling Wong of the University of Southern California, Joel Bowman of Emory University, and William Polik of Hope College are supported by the NSF Division of Chemistry, under the Cyberinfrastructure and Research Facilities Program. This collaborative project establishes a center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species, which will (i) develop a model for efficient cyber-technology transfer from the developers of state-of-the-art theoretical methods and software to prospective users whose research will be enhanced by using novel computational tools; and (ii) serve as a testbed for larger scale computational centers by demonstrating how specific needs of a focused groups of users can be addressed. To achieve these goals, training and state-of-the-art computational resources will be provided to diverse experimental groups whose research involves open-shell and electronically excited species, and tools will be developed to facilitate the interpretation of electronic structure calculations in terms of experimentally relevant observables and bonding paradigms. Feedback from experimental groups will guide the center's developments.
This project will serve a diverse community of researchers and educators whose
advanced computational needs are not currently addressed by existing models of cyber infrastructure, such as general purpose lab workstations or large shared computer facilities. With a focus on greater understanding of open-shell and electronically excited species, new theoretical methodologies will be developed and incorporated, as well as new ways of interpretating calculational results in terms of experimental observables. Training will consist of introductory and advanced web courses delivered using novel distance-learning tools, tutorials, manuals, and case studies, as well as series of focused on-site and virtual workshops. A streaming digital library of quantum chemistry concepts will be created and disseminated through the Web. The library can be used by teachers in preparation of courses at levels ranging from high school to graduate studies.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
A. I. Krylov. "Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space," Ann. Rev. Phys. Chem., v.59, 2008, p. 433.
A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, A.I. Krylov. "Performance of the spin-flip and multi-reference methods for bond-breaking in hydrocarbons: A benchmark study," J. Phys. Chem. A, v.111, 2007, p. 13264.
C.M. Oana, A.I. Krylov. "Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples," J. Chem. Phys., v.127, 2007, p. 234106.
Casanova, D; Slipchenko, LV; Krylov, AI; Head-Gordon, M. "Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples," JOURNAL OF CHEMICAL PHYSICS, v.130, 2009.
E. Epifanovsky, A. I. Krylov. "Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods," Mol. Phys., v.105, 2007, p. 2515.
E. Epifanovsky, K. Kowalski, P.-D. Fan, M. Valiev, S. Matsika, A.I. Krylov. "On the electronically excited states of uracil," J. Phys. Chem. A, v.112, 2008, p. 9983.
Golubeva, AA; Krylov, AI. "The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation," PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.11, 2009, p. 1303-1311.
Golubeva, AA; Pieniazek, PA; Krylov, AI. "A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants," JOURNAL OF CHEMICAL PHYSICS, v.130, 2009.
I. Fedorov, L. Koziol, G. Li, H. Reisler, A. I. Krylov. "Vibronic structure and ion core interactions in Rydberg states of diazomethane: An experimental and theoretical investigation," J. Phys. Chem. A, v.111, 2007, p. 13347.
I. Fedorov, L. Koziol, G. Li, J.A. Parr, A. I. Krylov, H. Reisler. "Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: Assignments and state interactions," J. Phys. Chem. A, v.111, 2007, p. 4557.
J.D. Savee, V.A. Mozhayskiy, J.E. Mann, A.I. Krylov, R.E. Continetti. "The role of excited state topology in three-body dissociation of sym-triazine," Science, v.321, 2008, p. 826.
Karpichev, B; Reisler, H; Krylov, AI; Diri, K. "Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals," JOURNAL OF PHYSICAL CHEMISTRY A, v.112, 2008, p. 9965-9969.
Koziol, L; Wang, YM; Braams, BJ; Bowman, JM; Krylov, AI. "The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces," JOURNAL OF CHEMICAL PHYSICS, v.128, 2008.
L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, A. I. Krylov. "The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A!," J. Phys. Chem. A., v.111, 2007, p. 5071.
L. Koziol, Y. Wang, B.J. Braams, J.M. Bowman, A. I. Krylov. "The theoretical prediction of infrared spectra of trans- and cis- hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces," J. Chem. Phys., v.128, 2008, p. 204310.
Manohar, PU; Koziol, L; Krylov, AI. "Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene," JOURNAL OF PHYSICAL CHEMISTRY A, v.113, 2009, p. 2591-2599.
Manohar, PU; Krylov, AI. "A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions," JOURNAL OF CHEMICAL PHYSICS, v.129, 2008.
Mozhayskiy, VA; Savee, JD; Mann, JE; Continetti, RE; Krylov, AI. "Conical for Stepwise, Glancing for Concerted: The Role of the Excited-State Topology in the Three-Body Dissociation of sym-Triazine," JOURNAL OF PHYSICAL CHEMISTRY A, v.112, 2008, p. 12345-12354.
P. A. Pieniazek, A. I. Krylov, S. E. Bradforth. "Electronic structure of the benzene dimer cation," J. Chem. Phys., v.127, 2007, p. 044317.
P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, C. D. Sherrill. "Benchmark full configuration interaction and EOM-IP-CCSD results for prototypical charge transfer systems: Noncovalent ionized dimers," J. Chem. Phys., v.127, 2007, p. 164110.
P.A. Pieniazek, J. VandeVondele, P. Jungwirth, A.I. Krylov, S.E. Bradforth. "Electronic structure of the water dimer cation," J. Phys. Chem. A, v.112, 2008, p. 6159.
P.A. Pieniazek, S.E. Bradforth, A.I. Krylov. "Charge localization and Jahn-Teller distortions in the benzene dimer cation," J. Chem. Phys., v.129, 2008, p. 074104.
Shepler, BC; Epifanovsky, E; Zhang, P; Bowman, JM; Krylov, AI; Morokuma, K. "Photodissociation Dynamics of Formaldehyde Initiated at the T-1/S-0 Minimum Energy Crossing Configurations," JOURNAL OF PHYSICAL CHEMISTRY A, v.112, 2008, p. 13267-13270.
T. Kowalczyk, A. I. Krylov. "Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states," J. Phys. Chem. A, v.111, 2007, p. 8271.
V. Vanovschi, A. I. Krylov, P. G. Wenthold. "Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion," Theor. Chem. Acc., v.120, 2008, p. 45.
