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  4. Car-Parrinello molecular dynamics in a finite homogeneous electric field
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conference paper

Car-Parrinello molecular dynamics in a finite homogeneous electric field

Umari, P.
•
Pasquarello, Alfredo  
2003
Fundamental Physics of Ferroelectrics 2003

We introduce a variational total-energy functional to treat finite homogeneous electric fields with periodic boundary conditions and show that this functional can be implemented within a Car-Parrinello molecular dynamics scheme. The Coupling to an electric field is achieved through the Berry-phase expression of the polarization. The minimization of this extended functional gives a ground state which describes the polarized state in ail electric field. For a crystalline system, the ground state of this extended functional preserves the Bloch symmetry. 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. In the latter case, we evaluated the static dielectric constant by performing a damped molecular dynamics in the presence of a finite electric field, completely avoiding the calculation of the dynamical matrix.

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Type
conference paper
DOI
10.1063/1.1609962
Web of Science ID

WOS:000185145000032

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

2003

Published in
Fundamental Physics of Ferroelectrics 2003
Series title/Series vol.

AIP Conference Proceedings; 677

Start page

269

End page

275

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/20.500.14299/43455
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