Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations

Details Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations

2005-10-22

arxiv.org/abs/cond-mat/0510606v1

Physics

Condensed Matter

Other Condensed Matter

5 page 2figures

Scientific paper

10.1103/PhysRevLett.95.207602

We present a novel approach that allows 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 wavefunction, 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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