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Local-spin-density functional for multideterminant density functional theory
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DOI：10.1103/PhysRevB.73.155111.png)
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摘要
En 中文
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range Coulombic tail. This allows us to construct an analytic local-spin-density exchange-correlation functional appropriate to new, multideterminantal versions of the density functional theory, where quantum chemistry and approximate exchange-correlation functionals are combined to optimally describe both long- and short-range electron correlations.
Keyword:
EXCHANGE-CORRELATION ENERGY
ELECTRON-GAS
CORRELATION HOLES
WAVE-FUNCTIONS
GROUND-STATE
PAIR-DENSITY
ORBITALS
ACCURATE
ATOMS
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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