Aradi Bálint, Niklasson Anders M N, Frauenheim Thomas
Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
J Chem Theory Comput. 2015 Jul 14;11(7):3357-63. doi: 10.1021/acs.jctc.5b00324.
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.
