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Car-Parrinello Molecular Dynamics Study of the Charge Density Wave PtX Linear Chain Systems
Car-Parrinello Molecular Dynamics Study of the Charge Density Wave PtX Linear Chain Systems
1996
M. Alouani
Peter E. Blochl
John W. Wilkins
Keywords:
Transition metal
Band gap
Computational chemistry
Local-density approximation
Molecular dynamics
Charge density wave
Chemistry
Electronic structure
Correction
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