Computer Simulation in Materials Science 1991
DOI: 10.1007/978-94-011-3546-7_13
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Cited by 135 publications
(46 citation statements)
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“…More details on the Car-Parrinello approach can be found in the original papers [16,24] or in review [25].…”
Section: Methodsmentioning
confidence: 99%
“…More details on the Car-Parrinello approach can be found in the original papers [16,24] or in review [25].…”
Section: Methodsmentioning
confidence: 99%
“…In recent years, dynamic calculations of both the electronic and the molecular structure of complex molecular systems have started to become feasible. [64][65][66][67][68][69] These methods are based on the general idea that the electronic structure of the system is to be calculated "on the fly" as the nuclei move, while the nuclei respond to the forces determined from the dynamically calculated electronic structure. This assumes that the system moves on the lowest electronic state, and transitions between states are either ignored (because they are well separated in energy) or treated semiclassically.…”
Section: (B) the Metal Electronic Structurementioning
confidence: 99%
“…The basics of the implementation of the Kohn-Sham method using a plane-wave basis set and pseudopotentials have been given in several review articles, [10][11][12][13] and the CPMD code follows them closely. All standard gradient-corrected density functionals are supported, and preliminary support for functionals that depend on the kinetic-energy density is available.…”
Section: The Cpmd Programmentioning
confidence: 99%