Premium
Cover Image, Volume 36, Issue 20
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23997
Subject(s) - multipole expansion , computer science , basis (linear algebra) , cover (algebra) , conjugate gradient method , volume (thermodynamics) , image (mathematics) , citation , algorithm , mathematics , artificial intelligence , geometry , library science , physics , quantum mechanics , mechanical engineering , engineering
Application of density functional theory to molecules containing thousands of atoms is hindered by significant memory demands of the density fitting approximation. On page 1521 (DOI: 10.1002/jcc.23961 ), Lukáš Grajciar introduces a new low‐memory iterative density fitting formulation that circumvents this problem using a combination of a continuous fast multipole method and a preconditioned conjugate gradient solver. The potential of the method implemented within the TURBOMOLE program package is demonstrated by performing density functional theory calculations for pure‐silica zeolite chabazite fragment with 2592 atoms, 37 632 basis, and 121 248 auxiliary basis functions on a single processor workstation.