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

Karsten Kreis, Mark 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

Fingerprint

Hamiltonians
Statistical mechanics
Biomolecules
Biological systems
Hydrogen
nuclei
liquid hydrogen
simulation
Physical properties
Membranes
statistical mechanics
Temperature
Molecules
Computer simulation
Liquids
physical properties
computerized simulation
membranes
costs
formulations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

From classical to quantum and back : A Hamiltonian scheme for adaptive multiresolution classical/path-integral simulations. / Kreis, Karsten; Tuckerman, Mark; Donadio, Davide; Kremer, Kurt; Potestio, Raffaello.

In: Journal of Chemical Theory and Computation, Vol. 12, No. 7, 12.07.2016, p. 3030-3039.

Research output: Contribution to journalArticle

@article{8fe0414b52744916b57f6e8f52e981e6,
title = "From classical to quantum and back: A Hamiltonian scheme for adaptive multiresolution classical/path-integral simulations",
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.",
author = "Karsten Kreis and Mark Tuckerman and Davide Donadio and Kurt Kremer and Raffaello Potestio",
year = "2016",
month = "7",
day = "12",
doi = "10.1021/acs.jctc.6b00242",
language = "English (US)",
volume = "12",
pages = "3030--3039",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "7",

}

TY - JOUR

T1 - From classical to quantum and back

T2 - A Hamiltonian scheme for adaptive multiresolution classical/path-integral simulations

AU - Kreis, Karsten

AU - Tuckerman, Mark

AU - Donadio, Davide

AU - Kremer, Kurt

AU - Potestio, Raffaello

PY - 2016/7/12

Y1 - 2016/7/12

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84978869425&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84978869425&partnerID=8YFLogxK

U2 - 10.1021/acs.jctc.6b00242

DO - 10.1021/acs.jctc.6b00242

M3 - Article

VL - 12

SP - 3030

EP - 3039

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 7

ER -