Nonlocal kinetic-energy-density functionals
作者： P García-González , JE Alvarellos , E Chacón , None
关键词: Singularity 、 Linear response function 、 Kinetic energy 、 Electron density 、 Momentum 、 Weight function 、 Fermi gas 、 Quantum mechanics 、 Jellium 、 Physics
摘要: In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to electron system and recover exact kinetic energy linear response function of a homogeneous system. contrast with previous ADA functionals, these good behavior long-range tail weight function. The averaging procedure for functional (averaging Fermi momentum gas, instead density) leads without numerical difficulties in calculation extended systems, it gives excellent results atoms jellium surfaces. \textcopyright{} 1996 American Physical Society.
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