Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

Lu, Chun-Yaung; Perez, Danny; Voter, Arthur F.

doi:10.1063/1.4954311

Title: Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

Abstract

Nuclear quantum effects are important for systems containing light elements, and the effects are more prominent in the low temperature regime where the dynamics also becomes sluggish. Here, we show that parallel replica (ParRep) dynamics, an accelerated molecular dynamics approach for infrequent-event systems, can be effectively combined with ring-polymer molecular dynamics, a semiclassical trajectory approach that gives a good approximation to zero-point and tunneling effects in activated escape processes. The resulting RP-ParRep method is a powerful tool for reaching long time scales in complex infrequent-event systems where quantum dynamics are important. Two illustrative examples, symmetric Eckart barrier crossing and interstitial helium diffusion in Fe and Fe–Cr alloy, are presented to demonstrate the accuracy and long-time scale capability of this approach.

Authors:

Lu, Chun-Yaung ^[1]; Perez, Danny ^[2]; Voter, Arthur F. ^[2]

Stanford Univ., CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division

Publication Date:: Mon Jun 27 00:00:00 EDT 2016

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1499336

Alternate Identifier(s):: OSTI ID: 1421170

Report Number(s):: LA-UR-16-22740
Journal ID: ISSN 0021-9606

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 24; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Materials Science

Citation Formats


                    Lu, Chun-Yaung, Perez, Danny, and Voter, Arthur F. Accelerating ring-polymer molecular dynamics with parallel-replica dynamics.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4954311.

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                    Lu, Chun-Yaung, Perez, Danny, & Voter, Arthur F. Accelerating ring-polymer molecular dynamics with parallel-replica dynamics.  United States.  https://doi.org/10.1063/1.4954311

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                    Lu, Chun-Yaung, Perez, Danny, and Voter, Arthur F. Mon .  
"Accelerating ring-polymer molecular dynamics with parallel-replica dynamics".  United States.  https://doi.org/10.1063/1.4954311.  https://www.osti.gov/servlets/purl/1499336.

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@article{osti_1499336,

  title        = {Accelerating ring-polymer molecular dynamics with parallel-replica dynamics},

  author       = {Lu, Chun-Yaung and Perez, Danny and Voter, Arthur F.},

  abstractNote = {Nuclear quantum effects are important for systems containing light elements, and the effects are more prominent in the low temperature regime where the dynamics also becomes sluggish. Here, we show that parallel replica (ParRep) dynamics, an accelerated molecular dynamics approach for infrequent-event systems, can be effectively combined with ring-polymer molecular dynamics, a semiclassical trajectory approach that gives a good approximation to zero-point and tunneling effects in activated escape processes. The resulting RP-ParRep method is a powerful tool for reaching long time scales in complex infrequent-event systems where quantum dynamics are important. Two illustrative examples, symmetric Eckart barrier crossing and interstitial helium diffusion in Fe and Fe–Cr alloy, are presented to demonstrate the accuracy and long-time scale capability of this approach.},

  doi          = {10.1063/1.4954311},

  journal      = {Journal of Chemical Physics},

  number       = 24,

  volume       = 144,

  place        = {United States},

  year         = {Mon Jun 27 00:00:00 EDT 2016},

  month        = {Mon Jun 27 00:00:00 EDT 2016}

}

Copy to clipboard

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Title: Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

Abstract

Citation Formats

Helium and hydrogen effects on the embrittlement of iron- and nickel-based alloys journal, March 1991

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics journal, May 2015

Statistical mechanics of isomerization dynamics in liquids and the transition state approximation journal, January 1978

Space-Time Approach to Non-Relativistic Quantum Mechanics journal, April 1948

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice journal, May 2008

Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics journal, August 2004

On the relation between thermostatted ring-polymer molecular dynamics and exact quantum dynamics journal, January 2016

Derivation of a true ( t → 0 + ) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory journal, February 2013

Bimolecular reaction rates from ring polymer molecular dynamics journal, May 2009

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH 4 → H 2 + CH 3 journal, January 2011

On the uniqueness of t → 0 + quantum transition-state theory journal, August 2013

Diffusion and Clustering of Helium in Noble Metals book, January 1991

A mathematical formalization of the parallel replica dynamics journal, January 2012

Helium accumulation in metals during irradiation – where do we stand? journal, December 2003

Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids journal, April 1981

The blistering of stainless steel (0Cr16Ni15Mo3Nb) under simultaneous D+ and He+ ions irradiation journal, October 1980

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Advanced materials for fusion technology journal, November 2005

The effect of hydrogen and helium on microvoid formation in iron and nickel journal, December 2002

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation journal, August 2012

The Penetration of a Potential Barrier by Electrons journal, June 1930

Helium embrittlement of iron-chromium alloys journal, January 1983

Fast three dimensional migration of He clusters in bcc Fe and Fe–Cr alloys journal, May 2009

The parallel replica dynamics method – Coming of age journal, April 2015

The properties of hydrogen and helium under extreme conditions journal, November 2012

A quantum‐statistical Monte Carlo method; path integrals with boundary conditions journal, March 1979

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space journal, April 2013

Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics” journal, April 2015

Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations journal, July 2009

Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics journal, May 2012

Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations journal, August 1981

Proton transfer in a polar solvent from ring polymer reaction rate theory journal, April 2008

Study of an F center in molten KCl journal, January 1984

Helium precipitation in α-Fe journal, March 1982

An efficient ring polymer contraction scheme for imaginary time path integral simulations journal, July 2008

Accurate sampling using Langevin dynamics journal, May 2007

Chemical reaction rates from ring polymer molecular dynamics journal, February 2005

The effect of tensile stress on the growth of helium bubbles in an austenitic stainless steel journal, September 1979

Parallel replica method for dynamics of infrequent events journal, June 1998

Helium effects on the creep and fatigue resistance of austenitic stainless steels at high temperatures journal, January 1985

A refined ring polymer contraction scheme for systems with electrostatic interactions journal, October 2008

Helium and hydrogen effects on the embrittlement of iron- and nickel-based alloys
journal, March 1991

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
journal, May 2015

Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
journal, January 1978

Space-Time Approach to Non-Relativistic Quantum Mechanics
journal, April 1948

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
journal, May 2008

Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
journal, August 2004

On the relation between thermostatted ring-polymer molecular dynamics and exact quantum dynamics
journal, January 2016

Derivation of a true ( t → 0 ₊ ) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
journal, February 2013

Bimolecular reaction rates from ring polymer molecular dynamics
journal, May 2009

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH ₄ → H ₂ + CH ₃
journal, January 2011

On the uniqueness of t → 0 ₊ quantum transition-state theory
journal, August 2013

Diffusion and Clustering of Helium in Noble Metals
book, January 1991

A mathematical formalization of the parallel replica dynamics
journal, January 2012

Helium accumulation in metals during irradiation – where do we stand?
journal, December 2003

Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
journal, April 1981

The blistering of stainless steel (0Cr16Ni15Mo3Nb) under simultaneous D+ and He+ ions irradiation
journal, October 1980

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Advanced materials for fusion technology
journal, November 2005

The effect of hydrogen and helium on microvoid formation in iron and nickel
journal, December 2002

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation
journal, August 2012

The Penetration of a Potential Barrier by Electrons
journal, June 1930

Helium embrittlement of iron-chromium alloys
journal, January 1983

Fast three dimensional migration of He clusters in bcc Fe and Fe–Cr alloys
journal, May 2009

The parallel replica dynamics method – Coming of age
journal, April 2015

The properties of hydrogen and helium under extreme conditions
journal, November 2012

A quantum‐statistical Monte Carlo method; path integrals with boundary conditions
journal, March 1979

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
journal, April 2013

Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”
journal, April 2015

Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations
journal, July 2009

Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics
journal, May 2012

Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations
journal, August 1981

Proton transfer in a polar solvent from ring polymer reaction rate theory
journal, April 2008

Study of an F center in molten KCl
journal, January 1984

Helium precipitation in α-Fe
journal, March 1982

An efficient ring polymer contraction scheme for imaginary time path integral simulations
journal, July 2008

Accurate sampling using Langevin dynamics
journal, May 2007

Chemical reaction rates from ring polymer molecular dynamics
journal, February 2005

The effect of tensile stress on the growth of helium bubbles in an austenitic stainless steel
journal, September 1979

Parallel replica method for dynamics of infrequent events
journal, June 1998

Helium effects on the creep and fatigue resistance of austenitic stainless steels at high temperatures
journal, January 1985

A refined ring polymer contraction scheme for systems with electrostatic interactions
journal, October 2008