Local density approximations from finite systems

Article

关键词: FUNCTIONAL THEORY;    ELECTRON-GAS;    EXCITATION-ENERGIES;    EXCHANGE;    EIGENVALUES;    POTENTIALS;    FORMALISM;    CHARGE;   

DOI  :  10.1103/PhysRevB.94.205134

来源: SCIE

【 摘 要 】

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slablike systems of one, two, and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.

【 授权许可】

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