Abstract
Employing a local formula of Parr [J. Chem. Phys. 93, 3060 (1988)] 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 ∼1500 electrons show that reasonable total energies can be obtained with almost negligible computational cost. Our approximation may serve as a useful tool to provide initial results for more advanced approaches that also include binding.
Translated title of the contribution | Self-consistent total-energy approximation for electron gas systems |
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Original language | English |
Pages (from-to) | 496-501 |
Number of pages | 6 |
Journal | Physica Status Solidi B: Basic Solid State Physics |
Volume | 252 |
Issue number | 3 |
DOIs | |
Publication status | Published - 2015 |
Publication type | A1 Journal article-refereed |
Publication forum classification
- Publication forum level 1