Extended Lagrangian Excited State Molecular Dynamics

Extended Lagrangian free energy molecular dynamics.

Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix-based calculations. Thanks to the extended Lagrangian description, the electronic degrees of freedom can be integrated by stable geometric schemes that conserve the free energy. For the local orbital r...

Next generation extended Lagrangian first principles molecular dynamics.

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dyna...

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 ...

Stochastic Cellular Automata Models of Molecular Excited-State Dynamics

A probabilistic asynchronous cellular automaton described previously [Seybold, Kier, and Cheng, J. Chem. Info. Comput. Sci. 1997, 37, 386-391] has been applied to the description of molecular excited-state dynamics. The model simulates in a visual, time-dependent fashion the variations in groundand excited-state populations that occur under stipulated probabilistic transition rules. Both pulse ...