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research article

Dielectric response of periodic systems from quantum Monte Carlo calculations

Umari, P.
•
Willamson, A. J.
•
Galli, G.
Show more
2005
Physical Review Letters

We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.

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Type
research article
DOI
10.1103/PhysRevLett.95.207602
Author(s)
Umari, P.
Willamson, A. J.
Galli, G.
Marzari, N.  
Date Issued

2005

Published in
Physical Review Letters
Volume

95

Issue

20

Article Number

207602

Subjects

weighted-density approximation

•

functional theory

•

dipole-moment

•

electric polarization

•

static response

•

solids

•

constant

•

chains

•

field

•

gaas

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83026
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