On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4954234
Reference38 articles.
1. A mathematical investigation of the Car-Parrinello method
2. On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter
3. Ab initiomolecular dynamics for open-shell transition metals
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