Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas
- 16 April 2009
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 79 (4) , 040501
Abstract
An exchange-correlation energy functional involving fractional power of the one-body reduced density matrix [S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. K. U. Gross, Phys. Rev. B 78, 201103(R) (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of a large set of molecules and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.Keywords
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This publication has 26 references indexed in Scilit:
- Benchmark calculations for reduced density-matrix functional theoryThe Journal of Chemical Physics, 2008
- Local-density-matrix approximation: Exact asymptotic results for a high-density homogeneous electron gasPhysical Review B, 2005
- The “JK-only” approximation in density matrix functional and wave function theoryThe Journal of Chemical Physics, 2004
- Phase dilemma in density matrix functional theoryThe Journal of Chemical Physics, 2004
- Approximate one-matrix functionals for the electron–electron repulsion energy from geminal theoriesThe Journal of Chemical Physics, 2003
- Tensor product expansions for correlation in quantum many-body systemsPhysical Review B, 2000
- Density-functional thermochemistry. III. The role of exact exchangeThe Journal of Chemical Physics, 1993
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Hohenberg-Kohn theorem for nonlocal external potentialsPhysical Review B, 1975
- Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational InteractionPhysical Review B, 1955