Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

Andrew D. White, Chris Knight, Glen Hocky, Gregory A. Voth

Research output: Contribution to journalArticle

Abstract

Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the underlying electronic density functionals. This shortcoming is often addressed by added empirical corrections and/or increasing the simulation temperature. We present here a maximum-entropy approach to directly incorporate limited experimental data via a minimal bias. Biased AIMD simulations of water and an excess proton in water are shown to give significantly improved properties both for observables which were biased to match experimental data and for unbiased observables. This approach also yields new physical insight into inaccuracies in the underlying density functional theory as utilized in the unbiased AIMD.

Original languageEnglish (US)
Article number041102
JournalJournal of Chemical Physics
Volume146
Issue number4
DOIs
StatePublished - Jan 28 2017

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Molecular dynamics
communication
molecular dynamics
Communication
Water
water
functionals
Density functional theory
Protons
Entropy
simulation
entropy
density functional theory
nuclei
protons
Electrons
Computer simulation
electronics
electrons
Temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Communication : Improved ab initio molecular dynamics by minimally biasing with experimental data. / White, Andrew D.; Knight, Chris; Hocky, Glen; Voth, Gregory A.

In: Journal of Chemical Physics, Vol. 146, No. 4, 041102, 28.01.2017.

Research output: Contribution to journalArticle

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