Premium
Efficient calculation of short‐range Coulomb energies
Author(s) -
Adamson Ross D.,
Dombroski Jeremy P.,
Gill Peter M. W.
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990715)20:9<921::aid-jcc3>3.0.co;2-k
Subject(s) - coulomb , range (aeronautics) , work (physics) , electric potential energy , coulomb barrier , energy (signal processing) , physics , statistical physics , quantum mechanics , materials science , electron , composite material
An efficient algorithm for the calculation of short‐range Coulomb energies is examined. The algorithm uses a boxing scheme and a prescreening for negligible integrals to evaluate the short‐range Coulomb energy via computational work that scales only linearly with the size of the system. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 921–927, 1999