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Pseudopotential Portability in the Qmc Framework
Published online by Cambridge University Press: 01 January 1992
Abstract
We have calculated the binding energies of several two-electron pseudoions using the Diffusion Quantum Monte Carlo method. The comparison between our results and the experiment suggests that HSC pseudopotentials are portable from the original single particle theory (DFT-LDA) to the “exact” many body one. Moreover we are able to evaluate the degree of portability of each effective field.
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- Copyright © Materials Research Society 1993