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Title: Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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. Furthermore, 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 also be applied to a broad range of problems in materials science, chemistry, and biology.
 [1] ;  [2] ;  [1]
  1. Univ. of Bremen (Germany). Bremen Center for Computational Materials Science
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1549-9618; TRN: US1600409
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 11; Journal Issue: 7; Journal ID: ISSN 1549-9618
American Chemical Society
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; Born-Oppenheimer molecular dynamics; density functional tight-binding; extended Lagrangian