DFT-LDA pseudopotentials in quantum Monte Carlo

✍ Scribed by M. Menchi; A. Bosin

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 207 KB
• Volume: 61
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)61:2<295::aid-qua12>3.0.co;2-b

✦ Synopsis

We investigate the portability of standard norm-conserving pseudopotentials outside the Ž . 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.