title: Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.
abstract: A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Bálint
authors.initials: B
authors.lastname: Aradi
authors.affiliation: Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Anders M N
authors.initials: AM
authors.lastname: Niklasson
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim