TDDFT modified Lagrangian formulation for Born-Oppenheimer Molecular Dynamics

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...

A modified TDDFT formulation for efficient 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,...

Subspace formulation of time-dependent density functional theory for large-scale calculations.

A subspace formulation of time-dependent density functional theory (TDDFT) is proposed for large-scale calculations based on density functional perturbation theory. The formulation is implemented in conjunction with projector augmented-wave method and plane-wave basis set. A key bottleneck of conventional TDDFT method is circumvented by projecting the time-dependent Kohn-Sham eigenvalue equatio...

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.

A dynamical extension of the "curvy-steps" approach to linear-scaling self-consistent field calculations is presented, which yields an extended-Lagrangian formulation of ab initio molecular dynamics. An exponential parametrization of the one-electron density matrix, expressed in terms of atom-centered Gaussian basis functions, facilitates propagation along the manifold of density matrices in a ...

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics