An efficient formalism for large scale ab initio molecular dynamics based on time-dependent functional theory
نویسنده
چکیده
J. L. Alonso, 2 X. Andrade, P. Echenique, 2 F. Falceto, 2 D. Prada-Gracia, and A. Rubio Departamento de F́ısica Teórica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza, Spain. Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI). European Theoretical Spectroscopy Facility, Departamento de F́ısica de Materiales, Universidad del Páıs Vasco, Centro Mixto CSIC-UPV, and DIPC, Edificio Korta, Av. Tolosa 72, E-20018 San Sebastián, Spain Departamento de F́ısica de la Materia Condensada, Universidad de Zaragoza. (Dated: September 10, 2008)
منابع مشابه
Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) simulations is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schrödinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motio...
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J. L. Alonso, 2 X. Andrade, P. Echenique, 2 F. Falceto, 2 D. Prada-Gracia, and A. Rubio Departamento de F́ısica Teórica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza, Spain. Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI). European Theoretical Spectroscopy Facility, Departamento de F́ısica de Materiales, Universidad del Páıs Vasco, Centro Mixto CSIC-UPV, and DIPC,...
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