Practical Methods for Ab Initio Calculations on Thousands of Atoms

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dc.creatorBowler, D. R.
dc.creatorBush, I. J.
dc.creatorGillan, M. J.
dc.date1999-02-25
dc.date.accessioned2026-07-07T03:12:53Z
dc.date.available2026-07-07T03:12:53Z
dc.descriptionWe describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a general framework for constructing such methods. We then describe our scheme, which operates within density functional theory. Efficient methods for reaching the electronic ground state are summarised, both for finding the density matrix, and in varying the localised orbitals.
dc.description11 pages, 5 figures. Submitted to the International Journal of Quantum Chemistry
dc.identifierhttps://arxiv.org/abs/cond-mat/9902343
dc.identifierhttp://arxiv.org/abs/cond-mat/9902343
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/29086
dc.subjectCondensed Matter
dc.titlePractical Methods for Ab Initio Calculations on Thousands of Atoms
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