Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.

Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation ...

TDDFT modified Lagrangian formulation for Born-Oppenheimer Molecular Dynamics

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,...

Non-Born-Oppenheimer molecular dynamics.

Electronically nonadiabatic or non-Born-Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. Molecular dynamics simulations typically treat nuclei as moving classically on a single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due to t...

Time-reversible Born-Oppenheimer molecular dynamics.

We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the nonlinearity and incompleteness of the self-consistent fie...