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DFT‐LDA pseudopotentials in quantum Monte Carlo
Author(s) -
Menchi M.,
Bosin A.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:2<295::aid-qua12>3.0.co;2-b
Subject(s) - quantum monte carlo , software portability , diffusion monte carlo , monte carlo method , statistical physics , density functional theory , valence (chemistry) , local density approximation , quantum , physics , monte carlo molecular modeling , quantum mechanics , computer science , mathematics , statistics , markov chain monte carlo , programming language
We investigate the portability of standard norm‐conserving pseudopotentials outside the density functional theory‐local density approximation (DFT‐LDA) framework, i.e., their use and interpretation as electron‐ion effective potentials in valence‐only diffusion Monte Carlo simulations. While first‐principles many‐body pseudopotentials are not available in the literature yet, the use of approximate pseudopotentials in quantum Monte Carlo simulations is becoming widespread. Here we attempt a systematic analysis of the portability of norm‐conserving pseudopotentials generated within DFT‐LDA, focusing on a model many‐body system, the two‐electron valence‐only ion. Our results indicate that the portability is good in most cases, hence the use of pseudopotentials in quantum Monte Carlo simulations is in general a reasonable approximation but suggest that in some cases this approximation may be relevant. © 1997 John Wiley & Sons, Inc.