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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
