full - core atoms
نویسنده
چکیده
Curvilinear coordinates, first introduced by F. Gygi for valence-only electronic systems within the local-density functional theory, can be used to describe both core and valence electrons in electronic-structure calculations. A simple and quite general coordinate transformation results in a large, yet affordable plane-wave energy cutoff for full-core systems (e.g., ≃ 120 Ryd for carbon or silicon) within the local-density functional theory , and in a reduced correlation time for full-core variational Monte Carlo calculations. Numerical tests for isolated Li, C, and Si atoms are presented.
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تاریخ انتشار 1998