Journal
PHYSICAL REVIEW LETTERS
Volume 101, Issue 25, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.253002
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Funding
- NSF
- ACS PRF
- Microsoft Corporation
- Dreyfus Foundation
- David-Lucile Packard Foundation
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Parametrization of a molecular two-electron reduced density matrix (2-RDM) enables energies and properties to be directly computed at a highly efficient computational cost. In this Letter an improved 2-RDM parametrization yields energies and properties that are markedly better than those calculated with a similar computational scaling by traditional ab initio methods. Computed 2-RDMs very nearly satisfy well-known N-representability conditions. Applications are made to ground-state energies of several molecules and equilibrium bond distances and harmonic frequencies of HF, F-2, and CO. The method for single-bond breaking in HF and CH4 yields similar accuracy at equilibrium and nonequilibrium geometries.
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