An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

Nomura, Ken-ichi; Small, Patrick E.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

doi:10.1016/j.cpc.2015.02.023

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

Journal Article · 01 July 2015 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2015.02.023· OSTI ID:1246972

Nomura, Ken-ichi; Small, Patrick E.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

Not Available

View Accepted Manuscript (Publisher)

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

OSTI ID:: 1246972

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 192; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (35)

Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics Nakano, Aiichiro Computer Physics Communications, Vol. 104, Issue 1-3 https://doi.org/10.1016/S0010-4655(97)00041-6	journal	August 1997
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations Nomura, Ken-ichi; Kalia, Rajiv K.; Nakano, Aiichiro Computer Physics Communications, Vol. 178, Issue 2 https://doi.org/10.1016/j.cpc.2007.08.014	journal	January 2008
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques Aktulga, H. M.; Fogarty, J. C.; Pandit, S. A. Parallel Computing, Vol. 38, Issue 4-5 https://doi.org/10.1016/j.parco.2011.08.005	journal	April 2012
A numerical recipe for accurate image reconstruction from discrete orthogonal moments Bayraktar, Bulent; Bernas, Tytus; Paul Robinson, J. Pattern Recognition, Vol. 40, Issue 2 https://doi.org/10.1016/j.patcog.2006.03.009	journal	February 2007
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
Electronegativity-equalization method for the calculation of atomic charges in molecules Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S. Journal of the American Chemical Society, Vol. 108, Issue 15 https://doi.org/10.1021/ja00275a013	journal	July 1986
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Oxidation of Silicon Carbide by O ₂ and H ₂ O: A ReaxFF Reactive Molecular Dynamics Study, Part I Newsome, David A.; Sengupta, Debasis; Foroutan, Hosein The Journal of Physical Chemistry C, Vol. 116, Issue 30 https://doi.org/10.1021/jp306391p	journal	July 2012
High-Temperature Oxidation of SiC-Based Composite: Rate Constant Calculation from ReaxFF MD Simulations, Part II Newsome, David A.; Sengupta, Debasis; van Duin, Adri C. T. The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp307680t	journal	March 2013
Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water Shimamura, Kohei; Shimojo, Fuyuki; Kalia, Rajiv K. Nano Letters, Vol. 14, Issue 7 https://doi.org/10.1021/nl501612v	journal	June 2014
Dynamical fluctuating charge force fields: Application to liquid water Rick, Steven W.; Stuart, Steven J.; Berne, B. J. The Journal of Chemical Physics, Vol. 101, Issue 7 https://doi.org/10.1063/1.468398	journal	October 1994
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
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
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations Shimojo, Fuyuki; Hattori, Shinnosuke; Kalia, Rajiv K. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869342	journal	May 2014
Generalized extended Lagrangian Born-Oppenheimer molecular dynamics Niklasson, Anders M. N.; Cawkwell, Marc J. The Journal of Chemical Physics, Vol. 141, Issue 16 https://doi.org/10.1063/1.4898803	journal	October 2014
\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
Correlations in the Motion of Atoms in Liquid Argon Rahman, A. Physical Review, Vol. 136, Issue 2A https://doi.org/10.1103/PhysRev.136.A405	journal	October 1964
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
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems Tersoff, J. Physical Review B, Vol. 39, Issue 8 https://doi.org/10.1103/PhysRevB.39.5566	journal	March 1989
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Brenner, Donald W. Physical Review B, Vol. 42, Issue 15 https://doi.org/10.1103/PhysRevB.42.9458	journal	November 1990
Electrostatic potentials for metal-oxide surfaces and interfaces Streitz, F. H.; Mintmire, J. W. Physical Review B, Vol. 50, Issue 16 https://doi.org/10.1103/PhysRevB.50.11996	journal	October 1994
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
Molecular Dynamics Simulations of Rapid Hydrogen Production from Water Using Aluminum Clusters as Catalyzers Shimojo, Fuyuki; Ohmura, Satoshi; Kalia, Rajiv K. Physical Review Letters, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevLett.104.126102	journal	March 2010
Embrittlement of Metal by Solute Segregation-Induced Amorphization Chen, Hsiu-Pin; Kalia, Rajiv K.; Kaxiras, Efthimios Physical Review Letters, Vol. 104, Issue 15 https://doi.org/10.1103/PhysRevLett.104.155502	journal	April 2010
Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water Vedadi, M.; Choubey, A.; Nomura, K. Physical Review Letters, Vol. 105, Issue 1 https://doi.org/10.1103/PhysRevLett.105.014503	journal	July 2010
Bonding and Structure of Ceramic-Ceramic Interfaces Shimamura, Kohei; Shimojo, Fuyuki; Kalia, Rajiv K. Physical Review Letters, Vol. 111, Issue 6 https://doi.org/10.1103/PhysRevLett.111.066103	journal	August 2013
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
Direct calculation of electron density in density-functional theory Yang, Weitao Physical Review Letters, Vol. 66, Issue 11 https://doi.org/10.1103/PhysRevLett.66.1438	journal	March 1991
Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers Campbell, Timothy; Kalia, Rajiv K.; Nakano, Aiichiro Physical Review Letters, Vol. 82, Issue 24, p. 4866-4869 https://doi.org/10.1103/PhysRevLett.82.4866	journal	June 1999
Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation Nomura, Ken-ichi; Kalia, Rajiv K.; Nakano, Aiichiro Physical Review Letters, Vol. 99, Issue 14 https://doi.org/10.1103/PhysRevLett.99.148303	journal	October 2007
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Payne, M. C.; Teter, M. P.; Allan, D. C. Reviews of Modern Physics, Vol. 64, Issue 4 https://doi.org/10.1103/RevModPhys.64.1045	journal	October 1992
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
Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques Aktulga, Hasan Metin; Pandit, Sagar A.; van Duin, Adri C. T. SIAM Journal on Scientific Computing, Vol. 34, Issue 1 https://doi.org/10.1137/100808599	journal	January 2012
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers Nakano, Aiichiro; Kalia, Rajiv K.; Nomura, Ken-ichi The International Journal of High Performance Computing Applications, Vol. 22, Issue 1 https://doi.org/10.1177/1094342007085015	journal	February 2008
Three decades of many-body potentials in materials research Sinnott, Susan B.; Brenner, Donald W. MRS Bulletin, Vol. 37, Issue 5 https://doi.org/10.1557/mrs.2012.88	journal	May 2012

Similar Records

Inertial extended-Lagrangian scheme for solving charge equilibration models

Journal Article · 2019 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1577568

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:1184028

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

Citation Formats

References (35)

Similar Records

Related Subjects