Bulletin of the American Physical Society
APS March Meeting 2012
Volume 57, Number 1
Monday–Friday, February 27–March 2 2012; Boston, Massachusetts
Session Q35: Focus Session: DFT VI: New Functional Developments
11:15 AM–2:03 PM,
Wednesday, February 29, 2012
Sponsoring Unit: DCP
Chair: Hardy Gross, Max Planck Institute of Microstructure Physics
Abstract ID: BAPS.2012.MAR.Q35.5
Abstract: Q35.00005 : New Density Functionals with Broad Applicability in Chemistry (SOGGA11, SOGGA11-X, M11, M11-L) and Approaches to Open-Shell DFT*
12:27 PM–1:03 PM
Preview Abstract Abstract
(University of Minnesota)
The accuracy of density functional theory for practical applications is determined by the quality of the necessarily approximate exchange-correlation functional (``density functional'') being used, and the goal of functional development in chemical physics is to obtain a functional that is accurate for a broad range of chemistry and physics. In our work we consider molecular structures and solid-state lattice constants and band gaps, but we emphasize energetics for main-group and transition-metal chemistry, including thermochemistry and barrier heights, noncovalent interaction energies, and excitation energies. This lecture will discuss four new density functionals, each optimized to give the best across-the-board performance for a broad range of chemistry in their class of functional: SOGGA11, a generalized gradient approximation (GGA); SOGGA11-X, a global hybrid GGA; M11: a range-separated hybrid meta-GGA, and M11-L, a meta-GGA. SOGGA11 and M11-L are local functionals, and SOGGA11-X and M11 include some nonlocal Hartree--Fock exchange. To the extent that time permits, I may also discuss recent progress in the treatment of open-shell systems by density functional theory, including time-dependent DFT, open-shell SCF, and noncollinear DFT. This invited lecture is based on collaborative research carried out with Roberto Peverati, Sijie Luo, Ke Yang, Boris Averkiev, Yan Zhao, and Rosendo Valero.
*This work is supported in part by the AFOSR and the NSF.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2012.MAR.Q35.5
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