Hartree-Fock calculations with linearly scaling memory usage
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 18Article in journal (Refereed) Published
We present an implementation of a set of algorithms for performing Hartree-Fock calculations with resource requirements in terms of both time and memory directly proportional to the system size. In particular, a way of directly computing the Hartree-Fock exchange matrix in sparse form is described which gives only small addressing overhead. Linear scaling in both time and memory is demonstrated in benchmark calculations for system sizes up to 11 650 atoms and 67 204 Gaussian basis functions on a single computer with 32 Gbytes of memory. The sparsity of overlap, Fock, and density matrices as well as band gaps are also shown for a wide range of system sizes, for both linear and three-dimensional systems. (C) 2008 American Institute of Physics.
Place, publisher, year, edition, pages
2008. Vol. 128, no 18
Electronic-structure calculations; fast multipole method; consistent-field theory; density-matrix search; convergence acceleration; parallel computation; expansion methods; exchange matrix; coulomb matrix; large systems
IdentifiersURN: urn:nbn:se:kth:diva-14334DOI: 10.1063/1.2918357ISI: 000255983500013ScopusID: 2-s2.0-43949128760OAI: oai:DiVA.org:kth-14334DiVA: diva2:332243
QC 201008032010-08-032010-08-032010-09-08Bibliographically approved