Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations

A description of the total energy pseudopotential technique and of Car and Parrinello's molecular dynamics method is given. A detailed investigation of the extent to which the electronic degrees of freedom in the molecular dynamics method should be regarded as classical degrees of freedom is pr...

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Bibliographic Details

Published in:	Molecular simulation Vol. 4; no. 1-3; pp. 79 - 94
Main Authors:	Payne, M. C., Tarnow, E., Bristowe, P. D., Joannopoulos, J. D.
Format:	Journal Article
Language:	English
Published:	Taylor & Francis Group 01.10.1989
Subjects:	pseudopotential Total energy
ISSN:	0892-7022, 1029-0435
Online Access:	Get full text
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