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• W2783140875 abstract "Generalized extended Lagrangian Born–Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models." @default.
• W2783140875 created "2018-01-26" @default.
• W2783140875 creator A5052076271 @default.
• W2783140875 creator A5056814590 @default.
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• W2783140875 date "2018-01-31" @default.
• W2783140875 modified "2023-09-27" @default.
• W2783140875 title "Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models" @default.
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• W2783140875 doi "https://doi.org/10.1021/acs.jctc.7b01041" @default.
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