Nonlocal density scheme for electronic-structure calculations

Article

关键词: FUNCTIONAL CALCULATIONS;    EXCHANGE-CORRELATION;    PSEUDOPOTENTIALS;    ENERGY;    SOLIDS;    SILICON;    GAS;    APPROXIMATION;    ATOMS;   

DOI  :  10.1103/PhysRevB.60.11329

来源: SCIE

【 摘 要 】

An exchange-correlation energy functional beyond the local-density approximation (LDA), based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic-structure calculations of semiconductors and atoms. Calculations are carried out for diamond, silicon, silicon carbide, and gallium arsenide. The lattice constants and gaps show a small improvement with respect to the LDA results. However, the corresponding corrections to the total energy of the isolated atoms are not large enough to yield a substantial improvement for the cohesive energy of solids, which remains hence overestimated as in the LDA. [S0163-1829(99)01940-2].

【 授权许可】

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