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research article

Ab initio molecular dynamics in a finite homogeneous electric field

Umari, P.
•
Pasquarello, Alfredo  
2002
Physical Review Letters

We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.

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Type
research article
DOI
10.1103/PhysRevLett.89.157602
Web of Science ID

WOS:000178195500051

Author(s)
Umari, P.
Pasquarello, Alfredo  
Date Issued

2002

Published in
Physical Review Letters
Volume

89

Issue

15

Article Number

157602

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43443
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