Stretched hydrogen molecule from a constrained-search density-functional perspective

Valone, Steven M; Levy, Mel

doi:10.1103/PhysRevA.80.042501

Title: Stretched hydrogen molecule from a constrained-search density-functional perspective

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Physical Review A - Atomic, Molecular, and Optical Physics

DOI:https://doi.org/10.1103/PhysRevA.80.042501· OSTI ID:962359

Valone, Steven M ^[1]; Levy, Mel ^[2]

Los Alamos National Laboratory
DIKE UNIV.

Constrained-search density functional theory gives valuable insights into the fundamentals of density functional theory. It provides exact results and bounds on the ground- and excited-state density functionals. An important advantage of the theory is that it gives guidance in the construction of functionals. Here they engage constrained search theory to explore issues associated with the functional behavior of 'stretched bonds' in molecular hydrogen. A constrained search is performed with familiar valence bond wavefunctions ordinarily used to describe molecular hydrogen. The effective, one-electron hamiltonian is computed and compared to the corresponding uncorrelated, Hartree-Fock effective hamiltonian. Analysis of the functional suggests the need to construct different functionals for the same density and to allow a competition among these functions. As a result the correlation energy functional is composed explicitly of energy gaps from the different functionals.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 962359

Report Number(s):: LA-UR-09-01590; LA-UR-09-1590; PLRAAN; TRN: US200919%%119

Journal Information:: Physical Review A - Atomic, Molecular, and Optical Physics, Journal Name: Physical Review A - Atomic, Molecular, and Optical Physics; ISSN 1050-2947

Country of Publication:: United States

Language:: English

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