pith. sign in

arxiv: 1310.8113 · v1 · pith:LIUSBY73new · submitted 2013-10-30 · ⚛️ physics.chem-ph · cond-mat.mes-hall

Self-consistent energy approximation for orbital-free density-functional theory

classification ⚛️ physics.chem-ph cond-mat.mes-hall
keywords energyapproximationtotalatomselectronslocalpotentialself-consistent
0
0 comments X
read the original abstract

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation and yields the total energy and density as a function of the external potential, the number of electrons, and the chemical potential determined upon normalization. Our tests for Hooke's atoms, jellium, and model atoms up to $\sim 1000$ electrons show that reasonable total energies can be obtained with almost a negligible computational cost. The results are also consistent in the important large-$N$ limit.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.