Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

Niklasson, Anders Mauritz N.

doi:10.1021/acs.jctc.0c00264

Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

Journal Article · Mon May 04 00:00:00 EDT 2020 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.0c00264· OSTI ID:1843167

^[1]

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

Extended Lagrangian Born–Oppenheimer molecular dynamics [ Phys. Rev. Lett. 2008, 100, 123004] is presented for Hartree–Fock theory, where the extended electronic degrees of freedom are represented by a density matrix, including fractional occupation numbers at elevated electronic temperatures. In contrast to regular direct Born–Oppenheimer molecular dynamics simulations, no iterative self-consistent field optimization is required prior to the force evaluations. To sample regions of the potential energy landscape where the gap is small or vanishing, which leads to particular convergence problems in regular direct Born–Oppenheimer molecular dynamics simulations, an adaptive integration scheme for the extended electronic degrees of freedom is presented. The integration scheme is based on a tunable, low-rank approximation of a fourth-order kernel, K, that determines the metric tensor, T ≡ K^TK, used in the extended harmonic oscillator of the Lagrangian that generates the dynamics of the electronic degrees of freedom. Here, the formulation and algorithms provide a general guide to implement extended Lagrangian Born–Oppenheimer molecular dynamics for quantum chemistry, density functional theory, and semiempirical methods using a density matrix formalism.

View Accepted Manuscript (DOE)

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:: 89233218CNA000001

OSTI ID:: 1843167

Report Number(s):: LA-UR-20-22452

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 6 Vol. 16; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

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