期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3643338
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资金
- National Science Foundation [CHE-0807194, CHE-1110884]
- Welch Foundation [C-0036]
- Los Alamos National Labs [81277-001-10]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1110884] Funding Source: National Science Foundation
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry. (C) 2011 American Institute of Physics. [doi:10.1063/1.3643338]
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