Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions.
作者： Diego R. Alcoba , Alicia Torre , Luis Lain , Gustavo E. Massaccesi , Ofelia B. Oña
DOI: 10.1063/1.5092182
关键词: Configuration interaction 、 Spin contamination 、 Work (thermodynamics) 、 Electron 、 Wave function 、 Reduced density matrix 、 Physics 、 Quantum mechanics 、 Density matrix
摘要: This work extends to the unrestricted orbital approach procedure described in our previous report [Alcoba et al., J. Chem. Phys. 148, 024105 (2018)] for determining variationally two-electron reduced density matrix arising from doubly occupied-configuration-interaction wave functions by imposing two- and three-index N-representability conditions. An analysis of numerical results obtained selected systems, both restricted treatments, allows one assess performance these methodologies as well show influence P, Q, G, T1, T2 positivity We highlight satisfactory within scheme.
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