Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas

Abstract

An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (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 the molecules contained in the G2 set and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.

4 figures 4 pages

References in corpus (4)

• Reduced Density Matrix Functional for Many-Electron Systems
• Empirical Functionals for Reduced Density Matrix Functional Theory
• Benchmark calculations for reduced density-matrix functional theory
• Performance of one-body reduced density matrix functionals for the homogeneous electron gas

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