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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.
Authors:
 [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:
Report Number(s):
LA-UR-15-22275
Journal ID: ISSN 1549-9618; TRN: US1600409
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 11; Journal Issue: 7; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; Born-Oppenheimer molecular dynamics; density functional tight-binding; extended Lagrangian
OSTI Identifier:
1227099

Aradi, Bálint, Niklasson, Anders M. N., and Frauenheim, Thomas. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids. United States: N. p., Web. doi:10.1021/acs.jctc.5b00324.
Aradi, Bálint, Niklasson, Anders M. N., & Frauenheim, Thomas. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids. United States. doi:10.1021/acs.jctc.5b00324.
Aradi, Bálint, Niklasson, Anders M. N., and Frauenheim, Thomas. 2015. "Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids". United States. doi:10.1021/acs.jctc.5b00324. https://www.osti.gov/servlets/purl/1227099.
@article{osti_1227099,
title = {Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids},
author = {Aradi, Bálint and Niklasson, Anders M. N. and Frauenheim, Thomas},
abstractNote = {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.},
doi = {10.1021/acs.jctc.5b00324},
journal = {Journal of Chemical Theory and Computation},
number = 7,
volume = 11,
place = {United States},
year = {2015},
month = {6}
}