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Scientific article
Open access
English

Large scale electronic structure calculations

Published inPhysical Review Letters, vol. 69, no. 24, p. 3547-3550
Publication date1992
Abstract

We formulate the Kohn-Sham density functional theory in terms of nonorthogonal, localized orbitals. Within this formulation we introduce a simple and effective method to localize the orbitals. Our approach leads to a plane-wave-based algorithm for total energy calculations whose computational complexity is of O(N), where N is the number of electrons. This opens the way to calculations of unprecedented scale. Our method appears to be of general character and applicable in other contexts such as quantum chemical or projected quantum Monte Carlo calculations.

Affiliation Not a UNIGE publication
Citation (ISO format)
GALLI GYGI, Giulia, PARRINELLO, Michele. Large scale electronic structure calculations. In: Physical Review Letters, 1992, vol. 69, n° 24, p. 3547–3550. doi: 10.1103/PhysRevLett.69.3547
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ISSN of the journal0031-9007
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