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Density functional theory of quantum mechanical systems. II. Accurate potential and energy functionals and their representations
Author(s) -
Handler George S.,
Smith Darwin W.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160813
Subject(s) - quantum , density functional theory , series (stratigraphy) , potential energy , energy (signal processing) , statistical physics , physics , quantum mechanics , paleontology , biology
The problem of generating accurate single‐particle potentials in larger quantum mechanical systems is discussed. It is shown that representing the potential by Volterra series simplifies the relationships between the potential and energy functionals considerably.