Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4978684
Keywords
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Funding
- Doctoral Training Centre of the Institute for Complex System Simulations [EP/G03690X/1]
- Engineering and Physical Sciences Research Council (EPSRC) [EP/J015059/1, EP/K039156/1]
- UKCP consortium (EPSRC) [EP/K013556/1]
- U.S. National Science Foundation [CHE-1363320]
- Department of Energy Offices of Basic Energy Sciences [LANL2014E8AN]
- PL-Grid Infrastructure [02.03.00-00-096/10]
- Engineering and Physical Sciences Research Council [1235007, EP/J015059/1, 1824778] Funding Source: researchfish
- EPSRC [EP/J015059/1] Funding Source: UKRI
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1363320] Funding Source: National Science Foundation
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Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the ONETEP linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropa-gated) molecular dynamics formulation in both the classical and LS-DFT regimes. Published by AIP Publishing.
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