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Pseudopotential Portability in the Qmc Framework

Published online by Cambridge University Press:  01 January 1992

M. Menchi ,
A. Bosin ,
F. Meloni  and
G. B. Bachelet
M. Menchi
Affiliation:
Dipartimento di Scienze Fisiche, Università di Cagliari, 09124 Cagliari, Italy
A. Bosin
Affiliation:
Dipartimento di Scienze Fisiche, Università di Cagliari, 09124 Cagliari, Italy
F. Meloni
Affiliation:
Dipartimento di Scienze Fisiche, Università di Cagliari, 09124 Cagliari, Italy
G. B. Bachelet
Affiliation:
Dipartimento di Fisica, I Università di Roma “La Sapienza”, 00185 Roma, Italy
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 291
Copyright
Copyright © Materials Research Society 1993

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References

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