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.
DFT-LDA Pseudopotentials in Quantum Monte Carlo
BOSIN, ANDREA
1997-01-01
Abstract
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.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
