Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon
File(s)JChemPhys_127_164712.pdf (262.62 KB)
Published version
Author(s)
Skylaris, CK
Haynes, PD
Type
Journal Article
Abstract
Linear-scaling methods for density functional theory promise to revolutionize the scope and scale of first-principles quantum mechanical calculations. Crystalline silicon has been the system of choice for exploratory tests of such methods in the literature, yet attempts at quantitative comparisons under linear-scaling conditions with traditional methods or experimental results have not been forthcoming. A detailed study using the ONETEP code is reported here, demonstrating for the first time that plane wave accuracy can be achieved in linear-scaling calculations on periodic systems. (C) 2007 American Institute of Physics.
Version
Published version
Date Issued
2007-10-28
Citation
J CHEM PHYS, 2007, 127 (16)
ISSN
0021-9606
Publisher
AMER INST PHYSICS
Journal / Book Title
J CHEM PHYS
Volume
127
Issue
16
Copyright Statement
© 2007 American Institute of Physics
Identifier
http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper24.html
Source Volume Number
127
Subjects
ELECTRONIC-STRUCTURE CALCULATIONS
MOLECULAR-DYNAMICS SIMULATIONS
PARALLEL COMPUTERS
TIGHT-BINDING
MATRIX
SIZE
MINIMIZATION
ORBITALS
ONETEP
STATE
Publication Status
Published
Article Number
164712