Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Niklasson, Anders M. N.; Cawkwell, Marc J.

doi:10.1063/1.4898803

Title: Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Journal Article · Wed Oct 29 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4898803· OSTI ID:1184028

Niklasson, Anders M. N. ^[1]; Cawkwell, Marc J. ^[1]

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations.

View Journal Article

Cite

Export

Save

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-06NA25396; FWP#LANL20101053

OSTI ID:: 1184028

Alternate ID(s):: OSTI ID: 1212192; OSTI ID: 1416453

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 141 Journal Issue: 16; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 42 works

Citation information provided by
Web of Science

References (42)

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics Cawkwell, M. J.; Niklasson, Anders M. N. The Journal of Chemical Physics, Vol. 137, Issue 13 https://doi.org/10.1063/1.4755991	journal	October 2012
Molecular dynamics without effective potentials via the Car-Parrinello approach Remler, Dahlia K.; Madden, Paul A. Molecular Physics, Vol. 70, Issue 6 https://doi.org/10.1080/00268979000101451	journal	August 1990
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation Niklasson, Anders M. N.; Steneteg, Peter; Odell, Anders The Journal of Chemical Physics, Vol. 130, Issue 21 https://doi.org/10.1063/1.3148075	journal	June 2009
Expansion algorithm for the density matrix Niklasson, Anders M. N. Physical Review B, Vol. 66, Issue 15 https://doi.org/10.1103/PhysRevB.66.155115	journal	October 2002
Self-consistency iterations in electronic-structure calculations Dederichs, P. H.; Zeller, R. Physical Review B, Vol. 28, Issue 10 https://doi.org/10.1103/PhysRevB.28.5462	journal	November 1983
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^† Aradi, B.; Hourahine, B.; Frauenheim, Th. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp070186p	journal	July 2007
A class of methods for solving nonlinear simultaneous equations Broyden, C. G. Mathematics of Computation, Vol. 19, Issue 92 https://doi.org/10.1090/S0025-5718-1965-0198670-6	journal	January 1965
The accuracy of symplectic integrators McLachlan, R. I.; Atela, P. Nonlinearity, Vol. 5, Issue 2 https://doi.org/10.1088/0951-7715/5/2/011	journal	March 1992
Extended Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N. Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevLett.100.123004	journal	March 2008
Linear scaling electronic structure methods Goedecker, Stefan Reviews of Modern Physics, Vol. 71, Issue 4 https://doi.org/10.1103/RevModPhys.71.1085	journal	July 1999
Fock matrix dynamics Pulay, Peter; Fogarasi, Géza Chemical Physics Letters, Vol. 386, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.01.069	journal	March 2004
Wave function extended Lagrangian Born-Oppenheimer molecular dynamics Steneteg, Peter; Abrikosov, Igor A.; Weber, Valery Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075110	journal	August 2010
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization Souvatzis, Petros; Niklasson, Anders M. N. The Journal of Chemical Physics, Vol. 139, Issue 21 https://doi.org/10.1063/1.4834015	journal	December 2013
Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory Lin, Lin; Yang, Chao SIAM Journal on Scientific Computing, Vol. 35, Issue 5 https://doi.org/10.1137/120880604	journal	January 2013
Ab Initio Molecular Dynamics Simulations Tuckerman, Mark E.; Ungar, P. Jeffrey; von Rosenvinge, Tycho The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960480+	journal	January 1996
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Time-Reversible Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N.; Tymczak, C. J.; Challacombe, Matt Physical Review Letters, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevLett.97.123001	journal	September 2006
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure Theories Bendt, Paul; Zunger, Alex Physical Review Letters, Vol. 50, Issue 21 https://doi.org/10.1103/PhysRevLett.50.1684	journal	May 1983
Broyden's method for self-consistent field convergence acceleration Srivastava, G. P. Journal of Physics A: Mathematical and General, Vol. 17, Issue 6 https://doi.org/10.1088/0305-4470/17/6/002	journal	April 1984
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method Zheng, Guishan; Niklasson, Anders M. N.; Karplus, Martin The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3605303	journal	July 2011
\mathcal{O}(N) methods in electronic structure calculations Bowler, D. R.; Miyazaki, T. Reports on Progress in Physics, Vol. 75, Issue 3 https://doi.org/10.1088/0034-4885/75/3/036503	journal	February 2012
Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R. Physical Review Letters, Vol. 98, Issue 6 https://doi.org/10.1103/PhysRevLett.98.066401	journal	February 2007
Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics Hutter, Jürg Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.90	journal	September 2011
Crystal Structures of Zirconia from First Principles and Self-Consistent Tight Binding Finnis, M. W.; Paxton, A. T.; Methfessel, M. Physical Review Letters, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevLett.81.5149	journal	December 1998
Symplectic integration of Hamiltonian systems Channell, P. J.; Scovel, C. Nonlinearity, Vol. 3, Issue 2 https://doi.org/10.1088/0951-7715/3/2/001	journal	May 1990
Simplified method for calculating the energy of weakly interacting fragments Harris, J. Physical Review B, Vol. 31, Issue 4 https://doi.org/10.1103/PhysRevB.31.1770	journal	February 1985
Higher-order symplectic integration in Born–Oppenheimer molecular dynamics Odell, Anders; Delin, Anna; Johansson, Börje The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3268338	journal	December 2009
A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology Frauenheim, Th.; Seifert, G.; Elsterner, M. physica status solidi (b), Vol. 217, Issue 1 https://doi.org/10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO;2-V	journal	January 2000
Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics Lin, Lin; Lu, Jianfeng; Shao, Sihong Entropy, Vol. 16, Issue 1 https://doi.org/10.3390/e16010110	journal	December 2013
Modified Broyden’s method for accelerating convergence in self-consistent calculations Johnson, D. D. Physical Review B, Vol. 38, Issue 18 https://doi.org/10.1103/PhysRevB.38.12807	journal	December 1988
Tight-binding models and density-functional theory Foulkes, W. Matthew C.; Haydock, Roger Physical Review B, Vol. 39, Issue 17 https://doi.org/10.1103/PhysRevB.39.12520	journal	June 1989
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Computer Simulation of the Lattice Dynamics of Solids Dickey, J. M.; Paskin, Arthur Physical Review, Vol. 188, Issue 3 https://doi.org/10.1103/PhysRev.188.1407	journal	December 1969
First principles molecular dynamics without self-consistent field optimization Souvatzis, Petros; Niklasson, Anders M. N. The Journal of Chemical Physics, Vol. 140, Issue 4 https://doi.org/10.1063/1.4862907	journal	January 2014
Density Matrix Perturbation Theory Niklasson, Anders M. N.; Challacombe, Matt Physical Review Letters, Vol. 92, Issue 19 https://doi.org/10.1103/PhysRevLett.92.193001	journal	May 2004
Real-World Predictions from Ab Initio Molecular Dynamics Simulations Kirchner, Barbara; di Dio, Philipp J.; Hutter, Jürg Multiscale Molecular Methods in Applied Chemistry https://doi.org/10.1007/128_2011_195	book	January 2011
Efficient iteration scheme for self-consistent pseudopotential calculations Kerker, G. P. Physical Review B, Vol. 23, Issue 6 https://doi.org/10.1103/PhysRevB.23.3082	journal	March 1981
Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation Herbert, John M.; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 7, Issue 18 https://doi.org/10.1039/b509494a	journal	January 2005
Monitoring energy drift with shadow Hamiltonians Engle, Robert D.; Skeel, Robert D.; Drees, Matthew Journal of Computational Physics, Vol. 206, Issue 2 https://doi.org/10.1016/j.jcp.2004.12.009	journal	July 2005
Fast method for quantum mechanical molecular dynamics Niklasson, Anders M. N.; Cawkwell, Marc J. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174308	journal	November 2012
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965

Similar Records

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Journal Article · Tue Oct 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1184028

Niklasson, Anders M. N.,; Cawkwell, Marc J.

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

Journal Article · Wed Mar 11 00:00:00 EDT 2020 · Journal of Chemical Physics · OSTI ID:1184028

Niklasson, Anders Mauritz N.

Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

Journal Article · Mon Feb 01 00:00:00 EST 2021 · Journal of Chemical Physics · OSTI ID:1184028

Niklasson, Anders M.

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
molecular dynamics
Lagrangian mechanics
equations of motion
ground states
potential energy surfaces

Title: Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Citation Formats

References (42)

Similar Records

Related Subjects