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Comments on the topic “computation of large molecules”
Author(s) -
Pisani Lorenzo,
De Windt Laurent,
Clementi Enrico
Publication year - 1996
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/(sici)1097-461x(1996)58:3<219::aid-qua1>3.0.co;2-0
Subject(s) - computation , coulomb , density functional theory , dirac (video compression format) , quantum computer , basis (linear algebra) , computer science , statistical physics , theoretical computer science , physics , computational science , theoretical physics , quantum mechanics , quantum , mathematics , algorithm , geometry , neutrino , electron
Quantum chemical and molecular modeling computations on large molecular systems are defined for the computational facilities assumed to be available from now to the next 4 years. We considered a few topics which are requiring much attention. The correlation energy is discussed in some detail and we have presented two new functionals, called the J ‐functional and the K ‐functional, which make use of Coulomb or exchange‐type integrals. In addition, we report new computational results for the Coulomb‐Hole‐Hartree‐Fock approximation. Very brief summaries on new developments in relativistic Dirac‐Fock computation and in density functional theory, on the advantages gained by using different basis sets in the same computation, and on the promises of parallel computing conclude the article. © 1996 John Wiley & Sons, Inc.