From classical to quantum and back: A Hamiltonian scheme for adaptive multiresolution classical/path-integral simulations

Karsten Kreis, Mark E. Tuckerman, Davide Donadio, Kurt Kremer, Raffaello Potestio

Research output: Contribution to journalArticle

Abstract

Quantum delocalization of atomic nuclei affects the physical properties of many hydrogen-rich liquids and biological systems even at room temperature. In computer simulations, quantum nuclei can be modeled via the path-integral formulation of quantum statistical mechanics, which implies a substantial increase in computational overhead. By restricting the quantum description to a small spatial region, this cost can be significantly reduced. Herein, we derive a bottom-up, rigorous, Hamiltonian-based scheme that allows molecules to change from quantum to classical and vice versa on the fly as they diffuse through the system, both reducing overhead and making quantum grand-canonical simulations possible. The method is validated via simulations of low-temperature parahydrogen. Our adaptive resolution approach paves the way to efficient quantum simulations of biomolecules, membranes, and interfaces.

Original languageEnglish (US)
Pages (from-to)3030-3039
Number of pages10
JournalJournal of chemical theory and computation
Volume12
Issue number7
DOIs
StatePublished - Jul 12 2016

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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