Reduced density matrix functional for many-electron systems

Reduced Density Matrix Functional for Many-Electron Systems

Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this produces more accurate results for finite systems. Moreover, it captures the correct band gap behavior for conventional semiconductors as well as strongly correlate...

Part I Reduced Density Matrix Functional Theory

Noncollinear spin-spiral phase for the uniform electron gas within reduced-density-matrix-functional theory

F. G. Eich,1,2,3,* S. Kurth,4,5,3 C. R. Proetto,2,3,† S. Sharma,1,3 and E. K. U. Gross1,3 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3European Theoretical Spectroscopy Facility (ETSF) 4Nano-Bio Spectroscopy Group, Depto. de Física de Materiales, Universidad d...

A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems.

An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas [N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B 75, 195120 (2007)]. In the present work, we show how this approximation can be extended appropriately to finite systems, where the Wigner Seitz radius r(s), the parameter...

Self-interaction correction to density-functional approximations for many-electron systems

The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approximation for exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of th...