期刊
JOURNAL OF CHEMICAL PHYSICS
卷 120, 期 21, 页码 9934-9941出版社
AMER INST PHYSICS
DOI: 10.1063/1.1729853
关键词
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We present density-functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions. (C) 2004 American Institute of Physics.
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