Next generation extended Lagrangian first principles molecular dynamics

Niklasson, Anders M.  N.

doi:10.1063/1.4985893

Next generation extended Lagrangian first principles molecular dynamics

Journal Article · Fri Aug 04 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4985893· OSTI ID:1463545

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of rst principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Materials systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born- Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on-the- y updates of the kernel, this formulation provides an efficient and general framework for quantum based Born-Oppenheimer molecular dynamics simulations.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1463545

Alternate ID(s):: OSTI ID: 1373986

Report Number(s):: LA--UR-17-23007

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 147; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (141)

Probation and Rehabilitation in England and Wales, 1876-1962. By Raymond Gard Niklasson, Magnus Twentieth Century British History, Vol. 27, Issue 1 https://doi.org/10.1093/tcbh/hwv022	journal	June 2015
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
Zur Quantentheorie der Molekeln Born, M.; Heisenberg, W. Annalen der Physik, Vol. 379, Issue 9 https://doi.org/10.1002/andp.19243790902	journal	January 1924
Zur Quantentheorie der Molekeln Born, M.; Oppenheimer, R. Annalen der Physik, Vol. 389, Issue 20 https://doi.org/10.1002/andp.19273892002	journal	January 1927
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry van Gunsteren, Wilfred F.; Berendsen, Herman J. C. Angewandte Chemie International Edition in English, Vol. 29, Issue 9 https://doi.org/10.1002/anie.199009921	journal	September 1990
QM/MM Methods for Biomolecular Systems Senn, Hans Martin; Thiel, Walter Angewandte Chemie International Edition, Vol. 48, Issue 7 https://doi.org/10.1002/anie.200802019	journal	January 2009
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules Kolafa, Ji?� Journal of Computational Chemistry, Vol. 25, Issue 3 https://doi.org/10.1002/jcc.10385	journal	January 2003
ImprovedSCF convergence acceleration Pulay, P. Journal of Computational Chemistry, Vol. 3, Issue 4 https://doi.org/10.1002/jcc.540030413	journal	January 1982
General atomic and molecular electronic structure system Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A. Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363 https://doi.org/10.1002/jcc.540141112	journal	November 1993
Recent progress with large-scaleab initio calculations: the CONQUEST code Bowler, D. R.; Choudhury, R.; Gillan, M. J. physica status solidi (b), Vol. 243, Issue 5 https://doi.org/10.1002/pssb.200541386	journal	April 2006
PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures Kronik, Leeor; Makmal, Adi; Tiago, Murilo L. physica status solidi (b), Vol. 243, Issue 5 https://doi.org/10.1002/pssb.200541463	journal	April 2006
HONPAS: A linear scaling open-source solution for large system simulations Qin, Xinming; Shang, Honghui; Xiang, Hongjun International Journal of Quantum Chemistry, Vol. 115, Issue 10 https://doi.org/10.1002/qua.24837	journal	December 2014
Density functionals for coulomb systems Lieb, Elliott H. International Journal of Quantum Chemistry, Vol. 24, Issue 3 https://doi.org/10.1002/qua.560240302	journal	September 1983
The Dalton quantum chemistry program system: The Dalton program Aidas, Kestutis; Angeli, Celestino; Bak, Keld L. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3 https://doi.org/10.1002/wcms.1172	journal	September 2013
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
Synchronization of Chaotic Systems Bolotin, Yurii; Tur, Anatoli; Yanovsky, Vladimir Understanding Complex Systems https://doi.org/10.1007/978-3-319-42496-5_6	book	October 2016
Density Functional Theory Dreizler, Reiner M.; Gross, Eberhard K. U. Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-86105-5	book	January 1990
Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik Heitler, W.; London, F. Zeitschrift f�r Physik, Vol. 44, Issue 6-7 https://doi.org/10.1007/bf01397394	journal	June 1927
A mathematical investigation of the Car-Parrinello method Bornemann, Folkmar A.; Schütte, Christof Numerische Mathematik, Vol. 78, Issue 3 https://doi.org/10.1007/s002110050316	journal	January 1998
Semiclassical trajectory approach to photoisomerization Warshel, A.; Karplus, M. Chemical Physics Letters, Vol. 32, Issue 1 https://doi.org/10.1016/0009-2614(75)85157-8	journal	April 1975
Convergence acceleration of iterative sequences. the case of scf iteration Pulay, Péter Chemical Physics Letters, Vol. 73, Issue 2 https://doi.org/10.1016/0009-2614(80)80396-4	journal	July 1980
Electronic structure calculations on workstation computers: The program system turbomole Ahlrichs, Reinhart; Bär, Michael; Häser, Marco Chemical Physics Letters, Vol. 162, Issue 3 https://doi.org/10.1016/0009-2614(89)85118-8	journal	October 1989
Spin eigenstate-dependent Hartree—Fock molecular dynamics Hartke, Bernd; Carter, Emily A. Chemical Physics Letters, Vol. 189, Issue 4-5 https://doi.org/10.1016/0009-2614(92)85215-v	journal	February 1992
Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace Hutter, Jürg; Lüthi, Hans Peter; Parrinello, Michele Computational Materials Science, Vol. 2, Issue 2 https://doi.org/10.1016/0927-0256(94)90105-8	journal	March 1994
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP Hine, N. D. M.; Haynes, P. D.; Mostofi, A. A. Computer Physics Communications, Vol. 180, Issue 7 https://doi.org/10.1016/j.cpc.2008.12.023	journal	July 2009
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations Nomura, Ken-ichi; Small, Patrick E.; Kalia, Rajiv K. Computer Physics Communications, Vol. 192 https://doi.org/10.1016/j.cpc.2015.02.023	journal	July 2015
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
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations Banerjee, Amartya S.; Suryanarayana, Phanish; Pask, John E. Chemical Physics Letters, Vol. 647 https://doi.org/10.1016/j.cplett.2016.01.033	journal	March 2016
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
High performance computing in biology: Multimillion atom simulations of nanoscale systems Sanbonmatsu, K. Y.; Tung, C. -S. Journal of Structural Biology, Vol. 157, Issue 3 https://doi.org/10.1016/j.jsb.2006.10.023	journal	March 2007
Molecular dynamics simulations of large macromolecular complexes Perilla, Juan R.; Goh, Boon Chong; Cassidy, C. Keith Current Opinion in Structural Biology, Vol. 31 https://doi.org/10.1016/j.sbi.2015.03.007	journal	April 2015
Parallel sparse matrix multiplication for linear scaling electronic structure calculations Bowler, D. R.; Miyazaki, T.; Gillan, M. J. Computer Physics Communications, Vol. 137, Issue 2 https://doi.org/10.1016/s0010-4655(01)00164-3	journal	June 2001
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00324	journal	June 2015
Hybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure Li, Junjie; Haycraft, Cody; Iyengar, Srinivasan S. Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00001	journal	May 2016
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations Negre, Christian F. A.; Mniszewski, Susan M.; Cawkwell, Marc J. Journal of Chemical Theory and Computation, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jctc.6b00154	journal	June 2016
Accurate Classical Polarization Solution with No Self-Consistent Field Iterations Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa The Journal of Physical Chemistry Letters, Vol. 8, Issue 8 https://doi.org/10.1021/acs.jpclett.7b00450	journal	April 2017
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems Carloni, Paolo; Rothlisberger, Ursula; Parrinello, Michele Accounts of Chemical Research, Vol. 35, Issue 6 https://doi.org/10.1021/ar010018u	journal	June 2002
Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage Rudberg, Elias; Rubensson, Emanuel H.; Sałek, Paweł Journal of Chemical Theory and Computation, Vol. 7, Issue 2 https://doi.org/10.1021/ct100611z	journal	December 2010
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase VandeVondele, Joost; Borštnik, Urban; Hutter, Jürg Journal of Chemical Theory and Computation, Vol. 8, Issue 10 https://doi.org/10.1021/ct200897x	journal	March 2012
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms Arita, Michiaki; Bowler, David R.; Miyazaki, Tsuyoshi Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500847y	journal	November 2014
Dyanmics of organic reactions Wang, I. S. Y.; Karplus, M. Journal of the American Chemical Society, Vol. 95, Issue 24 https://doi.org/10.1021/ja00805a033	journal	November 1973
Understanding Modern Molecular Dynamics: Techniques and Applications Tuckerman, Mark E.; Martyna, Glenn J. The Journal of Physical Chemistry B, Vol. 105, Issue 31 https://doi.org/10.1021/jp011879n	journal	July 2001
Understanding Modern Molecular Dynamics: Techniques and Applications Tuckerman, Mark E.; Martyna, Glenn J. The Journal of Physical Chemistry B, Vol. 104, Issue 2 https://doi.org/10.1021/jp992433y	journal	January 2000
Molecular dynamics simulations in biology Karplus, Martin; Petsko, Gregory A. Nature, Vol. 347, Issue 6294 https://doi.org/10.1038/347631a0	journal	October 1990
Molecular dynamics simulations of biomolecules Karplus, Martin; McCammon, J. Andrew Nature Structural Biology, Vol. 9, Issue 9 https://doi.org/10.1038/nsb0902-646	journal	September 2002
Ab initio phase diagram and nucleation of gallium Niu, Haiyang; Bonati, Luigi; Piaggi, Pablo M. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16372-9	journal	May 2020
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries Li, Ruilong; Rao, Dewei; Zhou, Jianbin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23349-9	journal	May 2021
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
A theoretical view of protein dynamics Orozco, Modesto Chem. Soc. Rev., Vol. 43, Issue 14 https://doi.org/10.1039/c3cs60474h	journal	January 2014
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Schlegel, H. Bernhard; Millam, John M.; Iyengar, Srinivasan S. The Journal of Chemical Physics, Vol. 114, Issue 22 https://doi.org/10.1063/1.1372182	journal	June 2001
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions Iyengar, Srinivasan S.; Schlegel, H. Bernhard; Millam, John M. The Journal of Chemical Physics, Vol. 115, Issue 22 https://doi.org/10.1063/1.1416876	journal	January 2001
How well do Car–Parrinello simulations reproduce the Born–Oppenheimer surface? Theory and examples Tangney, P.; Scandolo, S. The Journal of Chemical Physics, Vol. 116, Issue 1 https://doi.org/10.1063/1.1423331	journal	January 2002
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories Herbert, John M.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1814934	journal	December 2004
Higher-order response in O(N) by perturbed projection Weber, Valéry; Niklasson, Anders M. N.; Challacombe, Matt The Journal of Chemical Physics, Vol. 123, Issue 4 https://doi.org/10.1063/1.1944724	journal	July 2005
On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter Tangney, Paul The Journal of Chemical Physics, Vol. 124, Issue 4 https://doi.org/10.1063/1.2162893	journal	January 2006
Direct energy functional minimization under orthogonality constraints Weber, Valéry; VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2841077	journal	February 2008
Daubechies wavelets as a basis set for density functional pseudopotential calculations Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan The Journal of Chemical Physics, Vol. 129, Issue 1 https://doi.org/10.1063/1.2949547	journal	July 2008
A note on the Pulay force at finite electronic temperatures Niklasson, Anders M. N. The Journal of Chemical Physics, Vol. 129, Issue 24 https://doi.org/10.1063/1.3036203	journal	December 2008
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
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
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
Extended Lagrangian free energy molecular dynamics Niklasson, Anders M. N.; Steneteg, Peter; Bock, Nicolas The Journal of Chemical Physics, Vol. 135, Issue 16 https://doi.org/10.1063/1.3656977	journal	October 2011
Geometric integration in Born-Oppenheimer molecular dynamics Odell, Anders; Delin, Anna; Johansson, Börje The Journal of Chemical Physics, Vol. 135, Issue 22 https://doi.org/10.1063/1.3660689	journal	December 2011
Classical trajectories using the full a b i n i t i o potential energy surface H ⁻ +CH ₄ →CH ₄ +H ⁻ Leforestier, Claude The Journal of Chemical Physics, Vol. 68, Issue 10 https://doi.org/10.1063/1.435520	journal	May 1978
Molecular dynamics simulations at constant pressure and/or temperature Andersen, Hans C. The Journal of Chemical Physics, Vol. 72, Issue 4 https://doi.org/10.1063/1.439486	journal	February 1980
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
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
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
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
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
Synchronization of chaotic systems Pecora, Louis M.; Carroll, Thomas L. Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 25, Issue 9 https://doi.org/10.1063/1.4917383	journal	September 2015
Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics Martínez, Enrique; Cawkwell, Marc J.; Voter, Arthur F. The Journal of Chemical Physics, Vol. 142, Issue 15 https://doi.org/10.1063/1.4917546	journal	April 2015
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa The Journal of Chemical Physics, Vol. 143, Issue 17 https://doi.org/10.1063/1.4933375	journal	November 2015
Graph-based linear scaling electronic structure theory Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A. The Journal of Chemical Physics, Vol. 144, Issue 23 https://doi.org/10.1063/1.4952650	journal	June 2016
Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems Nishimoto, Yoshio The Journal of Chemical Physics, Vol. 146, Issue 8 https://doi.org/10.1063/1.4976551	journal	February 2017
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4978684	journal	March 2017
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem Levy, M. Proceedings of the National Academy of Sciences, Vol. 76, Issue 12 https://doi.org/10.1073/pnas.76.12.6062	journal	December 1979
Optimization of SCF LCAO wave functions Fletcher, R. Molecular Physics, Vol. 19, Issue 1 https://doi.org/10.1080/00268977000101001	journal	July 1970
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
\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
Broyden's method for self-consistent field convergence acceleration Srivastava, G. P. Journal of Physics A: Mathematical and General, Vol. 17, Issue 13 https://doi.org/10.1088/0305-4470/17/13/525	journal	September 1984
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
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
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
The SIESTA method for ab initio order- N materials simulation Soler, José M.; Artacho, Emilio; Gale, Julian D. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/302	journal	March 2002
Ab initio molecular dynamics: basic concepts, current trends and novel applications Tuckerman, Mark E. Journal of Physics: Condensed Matter, Vol. 14, Issue 50 https://doi.org/10.1088/0953-8984/14/50/202	journal	December 2002
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
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
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/physrev.137.a1441	journal	March 1965
Theory of ab initio molecular-dynamics calculations Pastore, G.; Smargiassi, E.; Buda, F. Physical Review A, Vol. 44, Issue 10 https://doi.org/10.1103/physreva.44.6334	journal	November 1991
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
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
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
Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation Štich, I.; Car, R.; Parrinello, M. Physical Review B, Vol. 39, Issue 8 https://doi.org/10.1103/physrevb.39.4997	journal	March 1989
Energy versus free-energy conservation in first-principles molecular dynamics Wentzcovitch, Renata M.; Martins, José Luís; Allen, Philip B. Physical Review B, Vol. 45, Issue 19 https://doi.org/10.1103/physrevb.45.11372	journal	May 1992
Fractional occupations and density-functional energies and forces Weinert, M.; Davenport, J. W. Physical Review B, Vol. 45, Issue 23 https://doi.org/10.1103/physrevb.45.13709	journal	June 1992
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( H 2 O ) 2 Barnett, Robert N.; Landman, Uzi Physical Review B, Vol. 48, Issue 4 https://doi.org/10.1103/physrevb.48.2081	journal	July 1993
Linear-scaling density-functional-theory technique: The density-matrix approach Hernández, E.; Gillan, M. J.; Goringe, C. M. Physical Review B, Vol. 53, Issue 11 https://doi.org/10.1103/physrevb.53.7147	journal	March 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
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
First-principles molecular dynamics of metallic systems VandeVondele, Joost; De Vita, Alessandro Physical Review B, Vol. 60, Issue 19 https://doi.org/10.1103/physrevb.60.13241	journal	November 1999
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973
Efficient projector expansion for the ab initio LCAO method Ozaki, T.; Kino, H. Physical Review B, Vol. 72, Issue 4 https://doi.org/10.1103/physrevb.72.045121	journal	July 2005
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
Canonical density matrix perturbation theory Niklasson, Anders M. N.; Cawkwell, M. J.; Rubensson, Emanuel H. Physical Review E, Vol. 92, Issue 6 https://doi.org/10.1103/physreve.92.063301	journal	December 2015
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
Accurate and Scalable O ( N ) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers Osei-Kuffuor, Daniel; Fattebert, Jean-Luc Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/physrevlett.112.046401	journal	January 2014
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study Parrinello, M.; Rahman, A. Physical Review Letters, Vol. 45, Issue 14 https://doi.org/10.1103/physrevlett.45.1196	journal	October 1980
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
Synchronization in chaotic systems Pecora, Louis M.; Carroll, Thomas L. Physical Review Letters, Vol. 64, Issue 8 https://doi.org/10.1103/physrevlett.64.821	journal	February 1990
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
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
Ab Initio Linear Scaling Response Theory: Electric Polarizability by Perturbed Projection Weber, Valéry; Niklasson, Anders M. N.; Challacombe, Matt Physical Review Letters, Vol. 92, Issue 19 https://doi.org/10.1103/physrevlett.92.193002	journal	May 2004
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
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
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
Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method Tsuchida, Eiji; Tsukada, Masaru Journal of the Physical Society of Japan, Vol. 67, Issue 11 https://doi.org/10.1143/jpsj.67.3844	journal	November 1998
Iterative Procedures for Nonlinear Integral Equations Anderson, Donald G. Journal of the ACM, Vol. 12, Issue 4 https://doi.org/10.1145/321296.321305	journal	October 1965
Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics Lambert, F.; Clérouin, J.; Mazevet, S. Europhysics Letters (EPL), Vol. 75, Issue 5 https://doi.org/10.1209/epl/i2006-10184-7	journal	September 2006
Adjustment of an Inverse Matrix Corresponding to a Change in One Element of a Given Matrix Sherman, Jack; Morrison, Winifred J. The Annals of Mathematical Statistics, Vol. 21, Issue 1 https://doi.org/10.1214/aoms/1177729893	journal	March 1950
Synchronization of chaotic systems Parlitz, U.; Junge, L. 1999 European Control Conference (ECC) https://doi.org/10.23919/ecc.1999.7100067	conference	August 1999
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
Daubechies wavelets as a basis set for density functional pseudopotential calculations Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan arXiv https://doi.org/10.48550/arxiv.0804.2583	text	January 2008
Extended Lagrangian free energy molecular dynamics Niklasson, Anders M. N.; Steneteg, Peter; Bock, Nicolas arXiv https://doi.org/10.48550/arxiv.1111.0261	text	January 2011
Generalized Extended Lagrangian Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N.; Cawkwell, Marc J. arXiv https://doi.org/10.48550/arxiv.1410.3749	text	January 2014
Canonical density matrix perturbation theory Niklasson, Anders M. N.; Cawkwell, Marc J.; Rubensson, Emanuel H. arXiv https://doi.org/10.48550/arxiv.1503.07037	text	January 2015
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations Banerjee, Amartya S.; Suryanarayana, Phanish; Pask, John E. arXiv https://doi.org/10.48550/arxiv.1512.01604	text	January 2015
Graph-based linear scaling electronic structure theory Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A. arXiv https://doi.org/10.48550/arxiv.1603.00937	text	January 2016
Ab initio linear scaling response theory: Electric polarizability by perturbed projection Weber, Valery; Niklasson, Anders; Challacombe, Matt arXiv https://doi.org/10.48550/arxiv.cond-mat/0312634	text	January 2003
Recent progress with large-scale ab initio calculations: the CONQUEST code Bowler, D. R.; Choudhury, R.; Gillan, M. J. arXiv https://doi.org/10.48550/arxiv.cond-mat/0603063	text	January 2006
An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R. arXiv https://doi.org/10.48550/arxiv.cond-mat/0610552	text	January 2006
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation Niklasson, A. M. N.; Steneteg, P.; Odell, A. American Institute of Physics https://doi.org/10.5167/uzh-19937	text	January 2009
Direct energy functional minimization under orthogonality constraints Weber, V.; VandeVondele, J.; Hutter, J. American Institute of Physics https://doi.org/10.5167/uzh-3156	text	January 2008
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, J.; Krack, M.; Mohamed, F. Elsevier https://doi.org/10.5167/uzh-3175	text	January 2005
Wave function extended Lagrangian Born-Oppenheimer molecular dynamics Steneteg, P.; Abrikosov, I. A.; Weber, V. American Physical Society https://doi.org/10.5167/uzh-36026	text	January 2010
Car-Parrinello molecular dynamics Hutter, Juerg Wiley-Blackwell https://doi.org/10.5167/uzh-65251	text	January 2012
Linear scaling self-consistent field calculations with millions of atoms in the condensed phase VandeVondele, J.; Borštnik, U.; Hutter, J. American Chemical Society https://doi.org/10.5167/uzh-66004	text	January 2012

Similar Records

Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

Journal Article · Sun May 03 20:00:00 EDT 2020 · Journal of Chemical Theory and Computation · OSTI ID:1843167

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
Mathematics
Molecular dynamics
electronic structure theory

Next generation extended Lagrangian first principles molecular dynamics

Citation Formats

References (141)

Similar Records

Related Subjects