Unified treatment of asymptotic van der Waals forces

Article

关键词: DISPERSION-ENERGY COEFFICIENTS;    EXCHANGE-CORRELATION ENERGY;    GENERALIZED GRADIENT APPROXIMATION;    DENSITY-FUNCTIONAL THEORY;    OSCILLATOR STRENGTH SUMS;    VANDERWAALS COEFFICIENTS;    DIPOLE POLARIZABILITIES;    METALLIC SURFACE;    NOBLE-GAS;    ATOMS;   

DOI  :  10.1103/PhysRevB.59.4708

来源: SCIE

【 摘 要 】

In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals density functional by doing the full, self-consistent electrodynamics for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron densities of the interacting fragments and the static polarizability or the static image plane, which can be easily evaluated in a ground-state density-functional calculation for each fragment. Results for separated atoms, molecules, and for atoms/molecules outside surfaces are in agreement with those of other, more elaborate, calculations. [S0163-1829(99)00707-9].

【 授权许可】

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