Premium
Implementation of divide‐and‐conquer method including Hartree‐Fock exchange interaction
Author(s) -
Akama Tomoko,
Kobayashi Masato,
Nakai Hiromi
Publication year - 2007
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/jcc.20707
Subject(s) - divide and conquer algorithms , hartree–fock method , formalism (music) , linear scale , scaling , hybrid functional , convergence (economics) , density functional theory , density matrix , fock matrix , statistical physics , quantum mechanics , physics , computer science , mathematics , algorithm , quantum , geometry , art , musical , geodesy , economic growth , economics , visual arts , geography
The divide‐and‐conquer (DC) method, which is one of the linear‐scaling methods avoiding explicit diagonalization of the Fock matrix, has been applied mainly to pure density functional theory (DFT) or semiempirical molecular orbital calculations so far. The present study applies the DC method to such calculations including the Hartree‐Fock (HF) exchange terms as the HF and hybrid HF/DFT. Reliability of the DC‐HF and DC‐hybrid HF/DFT is found to be strongly dependent on the cut‐off radius, which defines the localization region in the DC formalism. This dependence on the cut‐off radius is assessed from various points of view: that is, total energy, energy components, local energies, and density of states. Additionally, to accelerate the self‐consistent field convergence in DC calculations, a new convergence technique is proposed. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007