Abstract
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 -representability conditions. Applications are made to ground-state energies of several molecules and equilibrium bond distances and harmonic frequencies of HF, , and CO. The method for single-bond breaking in HF and yields similar accuracy at equilibrium and nonequilibrium geometries.
- Received 2 September 2008
DOI:https://doi.org/10.1103/PhysRevLett.101.253002
©2008 American Physical Society
Synopsis
Quantum chemistry made easier
Published 22 December 2008
A new method for computing electron properties in many-electron molecules yields better results at lower computational cost.
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