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research article

Ab initio molecular dynamics: application to liquid copper

Laasonen, K.
•
Pasquarello, Alfredo  
1993
Computational Materials Science

An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described that uses Vanderbilt's ultrasoft pseudopotentials, which yield generalized Kohn-Sham equations containing overlap operators. These pseudopotentials have recently made it possible to apply the CP method to systems containing first-row elements and transition metals. A simulation of liquid copper is given as an example. Other recent developments related to ab initio molecular dynamics are also discussed. © 1993.

  • Details
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Type
research article
DOI
10.1016/0927-0256(93)90040-T
Author(s)
Laasonen, K.
Pasquarello, Alfredo  
Date Issued

1993

Published in
Computational Materials Science
Volume

1

Issue

4

Start page

419

End page

427

Subjects

Band structure

•

Bonding

•

Computer simulation

•

Copper

•

Liquid metals

•

Phase transitions

•

Transition metals

•

Ab initio

•

Car-Parrinello method

•

Kohn-Sham equation

•

Liquid copper

•

Molecular dynamics

•

Vanderbilt's ultrasoft pseudopotential

•

Molecular physics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43354
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