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

Author:

Calcavecchia Francesco123,Kühne Thomas D.4567

Affiliation:

1. LPMMC, UMR 5493 of CNRS , Université Grenoble Alpes , 38042 Grenoble , France

2. Institute of Physics , Johannes Gutenberg University , Staudingerweg 7 , D-55128 Mainz , Germany

3. Graduate School of Excellence Materials Science in Mainz , Staudingerweg 9 , D-55128 Mainz , Germany

4. Dynamics of Condensed Matter, Department of Chemistry , University of Paderborn , Warburger Str. 100 , D-33098 Paderborn , Germany

5. Paderborn Center for Parallel Computing , University of Paderborn , Warburger Str. 100 , D-33098 Paderborn , Germany

6. Center for Sustainable Systems Design , University of Paderborn , Warburger Str. 100 , D-33098 Paderborn , Germany

7. Institute for Lightweight Design , University of Paderborn , Warburger Str. 100 , D-33098 Paderborn , Germany

Abstract

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.

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

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