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Density functional theory with finite electric field
Author(s) -
Umari P.,
Pasquarello Alfredo
Publication year - 2004
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.20324
Subject(s) - electric field , density functional theory , field (mathematics) , orbital free density functional theory , physics , boundary (topology) , energy functional , hybrid functional , quantum electrodynamics , quantum mechanics , mathematics , mathematical analysis , pure mathematics
The method for treating finite electric fields within periodic boundary conditions is used to formally define a density functional depending on the electric field. An exchange and correlation energy functional depending on the electric field is introduced and related to the functional at zero field by a formal expansion with respect to the field. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005