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research article

Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings

Umari, P.
•
Pasquarello, Alfredo  
2003
Physical Review B

We address the dielectric constant (or the polarizability for an isolated system) as obtained in density-functional supercell calculations with a discrete k-point sampling. We compare a scheme based on conventional perturbational theory to one based on a discrete Berry phase, which can also be used for treating finite electric fields. We show, both analytically and numerically, that the difference between the dielectric constants in the two schemes converges as 1/L-2, L being the supercell size. Applications to the water molecule and bulk silicon illustrate this behavior. In both cases, the conventional perturbational scheme is found to converge faster with L than the discrete Berry-phase scheme.

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Type
research article
DOI
10.1103/PhysRevB.68.085114
Web of Science ID

WOS:000185287500022

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

2003

Published in
Physical Review B
Volume

68

Issue

8

Article Number

085114

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/20.500.14299/43456
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