Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.

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

Hybrid Extended Lagrangian, Post-Hartree-Fock Born-Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure.

We present a hybrid ab initio molecular dynamics scheme that includes both DFT and HartreeFock based extended Lagrangian and converged post-Hartree-Fock Born-Oppenheimer components, combined within the framework of molecular fragmentation based electronic structure. The specific fragmentation algorithm used here is derived from ONIOM, but includes multiple, overlapping “model” systems. The inte...

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 ...

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consiste...