Next generation extended Lagrangian first principles molecular dynamics

Niklasson, Anders M.  N.

doi:10.1063/1.4985893

Title: Next generation extended Lagrangian first principles molecular dynamics

Journal Article · 04 August 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 [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first 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. Material 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 fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

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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; LANL2014E8AN

OSTI ID:: 1463545

Alternate ID(s):: OSTI ID: 1373986

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

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

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

Country of Publication:: United States

Language:: English

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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
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

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