We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. These include continuum stochastic techniques of fixed-node diffusion and variational quantum Monte Carlo and the Hilbert space stochastic method of full configuration-interaction quantum Monte Carlo. In addition, periodic coupled-cluster methods were also employed. Each of these methods is underpinned with different strengths and approximations, but their combination in order to perform reliable extrapolation to complete basis set and supercell size limits gives confidence in the final results. The methods were found to be in good agreement for equilibrium cell volumes for the system in the BCC phase.
Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
Note: This paper is part of the JCP Special Topic on Frontiers of Stochastic Electronic Structure Calculations.
Sam Azadi, George H. Booth, Thomas D. Kühne; Equation of state of atomic solid hydrogen by stochastic many-body wave function methods. J. Chem. Phys. 28 November 2020; 153 (20): 204107. https://doi.org/10.1063/5.0026499
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