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

Francesco Calcavecchia; Thomas D. Kühne

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arXiv · 1604.05804

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

Francesco Calcavecchia·Thomas D. Kühne

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Abstract

We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. In order to facilitate studying the electronic structure of large-scale fermionic systems, the shadow wave function formalism is extended by a series of technical improvements, such as 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.

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physics.comp-ph cond-mat.mtrl-sci cond-mat.str-el cond-mat.supr-con quant-ph

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BibTeX RIS

Francesco Calcavecchia, Thomas D. Kühne. 2016-04-20. Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function. https://arxiv.org/abs/1604.05804

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