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Self-consistent field methods applied to large molecular systems
Univ Oslo, Dept Chem, Oslo, Norway..ORCID iD: 0000-0002-5032-8392
Univ Oslo, Dept Chem, Oslo, Norway..
Univ Oslo, Dept Chem, Oslo, Norway..ORCID iD: 0000-0003-1011-6958
Univ Aarhus, Dept Chem, Aarhus, Denmark..
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2006 (English)In: RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B / [ed] Simos, T Maroulis, G, VSP BV-C/O BRILL ACAD PUBL , 2006, p. 1297-1297Conference paper, Published paper (Refereed)
Abstract [en]

With recent developments in theory and in implementation, Hartree-Fock and density-functional theory (DFT) self-consistent field (SCF) methods can now be applied to large molecular systems, at a cost that scales linearly with system size. In the present talk, such developments are reviewed, with emphasis on the calculation of energy and molecular properties. In particular, it is demonstrated that energies and molecular properties can now be determined entirely in the atomic orbital (AD) basis, with no implicit or explicit introduction of canonical molecular orbitals in the course of the calculation. After a discussion of energy optimization and convergence of the self-consistent field iterations, some applications are presented, with emphasis on polarizabilities and excitation energies and on the comparison of results obtained by Hartree-Fock and DFT theories in extended systems.

Place, publisher, year, edition, pages
VSP BV-C/O BRILL ACAD PUBL , 2006. p. 1297-1297
Series
LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES, ISSN 1573-4196 ; 7A-B
National Category
Computer and Information Sciences
Identifiers
URN: urn:nbn:se:kth:diva-242445ISI: 000254378800324ISBN: 978-90-04-15542-8 (print)OAI: oai:DiVA.org:kth-242445DiVA, id: diva2:1287408
Conference
International Conference on Computational Methods in Science and Engineering, OCT 27-NOV 01, 2006, Chania, GREECE
Note

QC 20190211

Available from: 2019-02-11 Created: 2019-02-11 Last updated: 2019-02-11Bibliographically approved

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Helgaker, TrygveReine, SimenCoriani, SoniaSalek, Pawel
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