Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function

Calcavecchia F, Kühne TD (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Zeitschrift für Naturforschung Section A - A Journal of Physical Sciences Verlag der Zeitschrift Fuer Naturforschung

Book Volume: 73

Pages Range: 845-858

Journal Issue: 9

DOI: 10.1515/zna-2018-0180

Abstract

We revisit the pressure-induced molecular-Atomic metal-insulator transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. For the purpose of facilitating the study of the electronic structure of large-scale fermionic systems, the shadow wave function formalism is extended by a series of technical advancements as implemented in our HswfQMC code. Among others, these improvements include a revised optimization method for the employed shadow wave function and an enhanced treatment of periodic systems with long-range interactions. It is found that the superior accuracy of the antisymmetric shadow wave function results in a significantly increased transition pressure with respect to previous theoretical estimates.

Involved external institutions

University of Grenoble Alpes (UGA) / Université de Grenoble FR France (FR) Universität Paderborn DE Germany (DE)

How to cite

APA:

Calcavecchia, F., & Kühne, T.D. (2018). Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function. Zeitschrift für Naturforschung Section A - A Journal of Physical Sciences, 73(9), 845-858. https://doi.org/10.1515/zna-2018-0180

MLA:

Calcavecchia, Francesco, and Thomas D. Kühne. "Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function." Zeitschrift für Naturforschung Section A - A Journal of Physical Sciences 73.9 (2018): 845-858.

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