Phys. Rev. Lett. 56, 2656 (1986) - Molecular Dynamics and ab initio Total Energy Calculations

Molecular Dynamics and ab initio Total Energy Calculations

M. C. Payne, J. D. Joannopoulos, D. C. Allan, M. P. Teter, and David H. Vanderbilt

Phys. Rev. Lett. 56, 2656 – Published 16 June 1986

Abstract

Received 4 February 1986

DOI:https://doi.org/10.1103/PhysRevLett.56.2656

©1986 American Physical Society

Authors & Affiliations

M. C. Payne and J. D. Joannopoulos

Massachusetts Institute of Technology Cambridge, Massachusetts 02139

D. C. Allan and M. P. Teter

Corning Glass Works Corning, New York 14831

David H. Vanderbilt

Harvard University Cambridge, Massachusetts 02138

Original Article

Unified Approach for Molecular Dynamics and Density-Functional Theory

R. Car and M. Parrinello

Phys. Rev. Lett. 55, 2471 (1985)

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Issue

Vol. 56, Iss. 24 — 16 June 1986

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