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On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
2000 (English)In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, Vol. 113, no 19, 8457-8463 p.Article in journal (Refereed) Published
Abstract [en]

While the diffusion quantum Monte Carlo method (DQMC) is capable, in principle, of calculating exact ground state energies, in practice the fixed-node (FN) approximation leads to node location errors which make FN-DQMC energies upper bounds. It is shown t

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2000. Vol. 113, no 19, 8457-8463 p.
Keyword [en]
FIRST-ROW HYDRIDES; GROUND-STATE; WAVE-FUNCTIONS; ELECTRON CORRELATION; PNO-CI; CONFIGURATION INTERACTION; SCHRODINGER-EQUATION; DIATOMIC-MOLECULES; RANDOM-WALK; ATOMS
Identifiers
URN: urn:nbn:se:uu:diva-37031OAI: oai:DiVA.org:uu-37031DiVA: diva2:64930
Note
Addresses: Luchow A, Univ Dusseldorf, Inst Phys Chem, D-40225 Dusseldorf, Germany. Univ Dusseldorf, Inst Phys Chem, D-40225 Dusseldorf, Germany. Univ Uppsala, Dept Phys, S-75121 Uppsala, Sweden. Univ Lund, S-22100 Lund, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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