High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Autor:	M. Chandler Bennett, Fernando A. Reboredo, Lubos Mitas, Jaron T. Krogel
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation. 18:828-839
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.1c00992
Popis:	Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown that the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d828d08be257d37bca69985d6e60e1c https://doi.org/10.1021/acs.jctc.1c00992 Zobrazit plný text záznamu