Density kernel optimization in the ONETEP code
File(s)JPhysCondensMatter20_294207.pdf (343.24 KB)
Accepted version
Author(s)
Haynes, PD
Skylaris, CK
Mostofi, AA
Payne, MC
Type
Journal Article
Abstract
ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.
Version
Accepted version
Date Issued
2008-07-23
Citation
J PHYS: CONDENS MATTER, 2008, 20 (29)
ISSN
0953-8984
Publisher
IOP PUBLISHING LTD
Journal / Book Title
J PHYS: CONDENS MATTER
Volume
20
Issue
29
Copyright Statement
© 2008 IOP Publishing Ltd
Identifier
http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper27.html
Source Volume Number
20
Subjects
ELECTRONIC-STRUCTURE CALCULATIONS
MOLECULAR-DYNAMICS SIMULATIONS
CONSISTENT-FIELD THEORY
CONJUGATE-GRADIENT METHOD
FUNCTIONAL-THEORY
SYSTEM-SIZE
TIGHT-BINDING
IDEMPOTENCY PURIFICATION
NONORTHOGONAL BASIS
MATRIX MINIMIZATION
Publication Status
Published
Coverage Spatial
Lyon, FRANCE
Article Number
294207