Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
Abstract
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the timemore »
- Authors:
-
- Stanford Univ., Stanford, CA (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Merced, CA (United States); Stanford Univ., CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1469204
- Alternate Identifier(s):
- OSTI ID: 1236991; OSTI ID: 1526757
- Grant/Contract Number:
- SC0014437
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 144; Journal Issue: 5; 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; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Path integral, quantum mechanics
Citation Formats
Marsalek, Ondrej, and Markland, Thomas E. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory. United States: N. p., 2016.
Web. doi:10.1063/1.4941093.
Marsalek, Ondrej, & Markland, Thomas E. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory. United States. https://doi.org/10.1063/1.4941093
Marsalek, Ondrej, and Markland, Thomas E. Fri .
"Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory". United States. https://doi.org/10.1063/1.4941093. https://www.osti.gov/servlets/purl/1469204.
@article{osti_1469204,
title = {Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory},
author = {Marsalek, Ondrej and Markland, Thomas E.},
abstractNote = {Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.},
doi = {10.1063/1.4941093},
journal = {Journal of Chemical Physics},
number = 5,
volume = 144,
place = {United States},
year = {Fri Feb 05 00:00:00 EST 2016},
month = {Fri Feb 05 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections
journal, July 2012
- Ma, Zhonghua; Zhang, Yanli; Tuckerman, Mark E.
- The Journal of Chemical Physics, Vol. 137, Issue 4
Calculation of heat capacities of light and heavy water by path-integral molecular dynamics
journal, October 2005
- Shiga, Motoyuki; Shinoda, Wataru
- The Journal of Chemical Physics, Vol. 123, Issue 13
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
text, January 2015
- Kapil, Venkat; VandeVondele, Joost; Ceriotti, Michele
- arXiv
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
journal, December 2014
- Wang, Lu; Fried, Stephen D.; Boxer, Steven G.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 52
Quantum fluctuations and isotope effects in ab initio descriptions of water
journal, September 2014
- Wang, Lu; Ceriotti, Michele; Markland, Thomas E.
- The Journal of Chemical Physics, Vol. 141, Issue 10
CP2K: Atomistic simulations of condensed matter systems
text, January 2014
- Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian
- Wiley-Blackwell Publishing, Inc.
Density-functional tight-binding for beginners
journal, November 2009
- Koskinen, Pekka; Mäkinen, Ville
- Computational Materials Science, Vol. 47, Issue 1
Quantum delocalization of protons in the hydrogen bond network of an enzyme active site
text, January 2015
- Wang, Lu; Fried, Stephen D.; Boxer, Steven G.
- arXiv
Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum
journal, October 2009
- Liu, Jian; Miller, William H.; Paesani, Francesco
- The Journal of Chemical Physics, Vol. 131, Issue 16
Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
journal, August 2011
- Pérez, Alejandro; Tuckerman, Mark E.
- The Journal of Chemical Physics, Vol. 135, Issue 6
Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †
journal, July 2007
- Hu, Hao; Lu, Zhenyu; Elstner, Marcus
- The Journal of Physical Chemistry A, Vol. 111, Issue 26
Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening
journal, February 2015
- Fatehi, Shervin; Steele, Ryan P.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 3
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
journal, March 2014
- Ceriotti, Michele; More, Joshua; Manolopoulos, David E.
- Computer Physics Communications, Vol. 185, Issue 3
Everything You Wanted to Know About Data Analysis and Fitting but Were Afraid to Ask
book, January 2015
- Young, Peter
- SpringerBriefs in Physics
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005
- VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
- Computer Physics Communications, Vol. 167, Issue 2
On the Quantum Nature of the Shared Proton in Hydrogen Bonds
journal, February 1997
- Tuckerman, M. E.
- Science, Vol. 275, Issue 5301
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
text, January 2015
- Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
- American Institute of Physics
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
journal, April 2013
- Habershon, Scott; Manolopoulos, David E.; Markland, Thomas E.
- Annual Review of Physical Chemistry, Vol. 64, Issue 1
Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals
journal, August 1993
- Tuckerman, Mark E.; Berne, Bruce J.; Martyna, Glenn J.
- The Journal of Chemical Physics, Vol. 99, Issue 4
Theory and simulations of quantum glass forming liquids
journal, February 2012
- Markland, Thomas E.; Morrone, Joseph A.; Miyazaki, Kunimasa
- The Journal of Chemical Physics, Vol. 136, Issue 7
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
text, January 2005
- VandeVondele, J.; Krack, M.; Mohamed, F.
- Elsevier
An efficient ring polymer contraction scheme for imaginary time path integral simulations
journal, July 2008
- Markland, Thomas E.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 129, Issue 2
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Ab initio path integral molecular dynamics: Basic ideas
journal, March 1996
- Marx, Dominik; Parrinello, Michele
- The Journal of Chemical Physics, Vol. 104, Issue 11
A fast path integral method for polarizable force fields
journal, January 2009
- Fanourgakis, George S.; Markland, Thomas E.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 131, Issue 9
Separable Dual Space Gaussian Pseudo-potentials
text, January 1995
- Goedecker, S.; Teter, M.; Hutter, J.
- arXiv
Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances
journal, January 2011
- Morrone, Joseph A.; Markland, Thomas E.; Ceriotti, Michele
- The Journal of Chemical Physics, Vol. 134, Issue 1
Self-consistent field theory based molecular dynamics with linear system-size scaling
journal, April 2014
- Richters, Dorothee; Kühne, Thomas D.
- The Journal of Chemical Physics, Vol. 140, Issue 13
Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
text, January 2014
- Ceriotti, Michele; Manolopoulos, David E.
- arXiv
Canonical sampling through velocity rescaling
journal, January 2007
- Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
- The Journal of Chemical Physics, Vol. 126, Issue 1
Ab initio path-integral molecular dynamics
journal, June 1994
- Marx, Dominik; Parrinello, Michele
- Zeitschrift f�r Physik B Condensed Matter, Vol. 95, Issue 2
Nonergodicity in path integral molecular dynamics
journal, October 1984
- Hall, Randall W.; Berne, B. J.
- The Journal of Chemical Physics, Vol. 81, Issue 8
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
journal, August 2004
- Craig, Ian R.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 121, Issue 8
The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids
journal, October 1994
- Cao, Jianshu; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 101, Issue 7
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
journal, April 1996
- Tuckerman, Mark E.; Marx, Dominik; Klein, Michael L.
- The Journal of Chemical Physics, Vol. 104, Issue 14
On path integral Monte Carlo simulations
journal, May 1982
- Herman, M. F.; Bruskin, E. J.; Berne, B. J.
- The Journal of Chemical Physics, Vol. 76, Issue 10
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
journal, August 2015
- Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
- The Journal of Chemical Physics, Vol. 143, Issue 5
Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
journal, September 2014
- Goyal, Puja; Qian, Hu-Jun; Irle, Stephan
- The Journal of Physical Chemistry B, Vol. 118, Issue 38
Efficient stochastic thermostatting of path integral molecular dynamics
journal, September 2010
- Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.
- The Journal of Chemical Physics, Vol. 133, Issue 12
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
journal, March 2011
- Gaus, Michael; Cui, Qiang; Elstner, Marcus
- Journal of Chemical Theory and Computation, Vol. 7, Issue 4
Competing quantum effects in the dynamics of a flexible water model
text, January 2010
- Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E.
- arXiv
Ab initio molecular dynamics using hybrid density functionals
journal, June 2008
- Guidon, Manuel; Schiffmann, Florian; Hutter, Jürg
- The Journal of Chemical Physics, Vol. 128, Issue 21
How to remove the spurious resonances from ring polymer molecular dynamics
journal, June 2014
- Rossi, Mariana; Ceriotti, Michele; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 140, Issue 23
The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen
journal, February 2002
- Rabani, E.; Reichman, D. R.; Krilov, G.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 3
A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology
journal, January 2000
- Frauenheim, Th.; Seifert, G.; Elsterner, M.
- physica status solidi (b), Vol. 217, Issue 1
How to remove the spurious resonances from ring polymer molecular dynamics
text, January 2014
- Rossi, Mariana; Ceriotti, Michele; Manolopoulos, David E.
- arXiv
Ab initio molecular dynamics using hybrid density functionals
text, January 2008
- Guidon, M.; Schiffmann, F.; Hutter, J.
- American Institute of Physics
Study of an F center in molten KCl
journal, January 1984
- Parrinello, M.; Rahman, A.
- The Journal of Chemical Physics, Vol. 80, Issue 2
Efficient methods and practical guidelines for simulating isotope effects
text, January 2012
- Ceriotti, Michele; Markland, Thomas E.
- arXiv
cp2k: atomistic simulations of condensed matter systems
journal, June 2013
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface
journal, February 2015
- Geng, Hua Y.
- Journal of Computational Physics, Vol. 283
Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
journal, April 2001
- Iftimie, Radu; Schofield, Jeremy
- The Journal of Chemical Physics, Vol. 114, Issue 15
Self-consistent field theory based molecular dynamics with linear system-size scaling
text, January 2012
- Richters, Dorothee; Kühne, Thomas D.
- arXiv
A comparative study of imaginary time path integral based methods for quantum dynamics
journal, April 2006
- Hone, Tyler D.; Rossky, Peter J.; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Efficient mixed-force first-principles molecular dynamics
journal, November 2003
- Anglada, Eduardo; Junquera, Javier; Soler, José M.
- Physical Review E, Vol. 68, Issue 5
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
journal, April 1981
- Chandler, David; Wolynes, Peter G.
- The Journal of Chemical Physics, Vol. 74, Issue 7
The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations
journal, May 2010
- Maupin, C. Mark; Aradi, Bálint; Voth, Gregory A.
- The Journal of Physical Chemistry B, Vol. 114, Issue 20
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
text, January 2014
- Ceriotti, Michele; More, Joshua; Manolopoulos, David E.
- arXiv
The inefficiency of re-weighted sampling and the curse of system size in high-order path integration
journal, September 2011
- Ceriotti, Michele; Brain, Guy A. R.; Riordan, Oliver
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 468, Issue 2137
Reversible multiple time scale molecular dynamics
journal, August 1992
- Tuckerman, M.; Berne, B. J.; Martyna, G. J.
- The Journal of Chemical Physics, Vol. 97, Issue 3
Quantum fluctuations can promote or inhibit glass formation
text, January 2010
- Markland, Thomas E.; Morrone, Joseph A.; Berne, B. J.
- arXiv
An efficient orbital transformation method for electronic structure calculations
journal, March 2003
- VandeVondele, Joost; Hutter, Jürg
- The Journal of Chemical Physics, Vol. 118, Issue 10
Accelerating the convergence of path integral dynamics with a generalized Langevin equation
journal, February 2011
- Ceriotti, Michele; Manolopoulos, David E.; Parrinello, Michele
- The Journal of Chemical Physics, Vol. 134, Issue 8
Efficient methods and practical guidelines for simulating isotope effects
journal, January 2013
- Ceriotti, Michele; Markland, Thomas E.
- The Journal of Chemical Physics, Vol. 138, Issue 1
A hybrid Gaussian and plane wave density functional scheme
journal, October 1997
- Lippert, Gerald; Hutter, JuRG; Parrinello, Michele
- Molecular Physics, Vol. 92, Issue 3
An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002
- Bahn, S. R.; Jacobsen, K. W.
- Computing in Science & Engineering, Vol. 4, Issue 3
Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †
text, January 2007
- Jan, Hermans,; Zhenyu, Lu,; Hao, Hu,
- The University of North Carolina at Chapel Hill University Libraries
Multiple time step integrators in ab initio molecular dynamics
journal, February 2014
- Luehr, Nathan; Markland, Thomas E.; Martínez, Todd J.
- The Journal of Chemical Physics, Vol. 140, Issue 8
Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics
journal, November 2007
- Habershon, Scott; Braams, Bastiaan J.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 127, Issue 17
Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling
journal, August 2014
- Peng, Yuxing; Cao, Zhen; Zhou, Ruhong
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
journal, September 2012
- Ceriotti, Michele; Manolopoulos, David E.
- Physical Review Letters, Vol. 109, Issue 10
Ab initio phase diagram and nucleation of gallium
journal, May 2020
- Niu, Haiyang; Bonati, Luigi; Piaggi, Pablo M.
- Nature Communications, Vol. 11, Issue 1
Communication: Multiple-timestep ab initio molecular dynamics with electron correlation
journal, July 2013
- Steele, Ryan P.
- The Journal of Chemical Physics, Vol. 139, Issue 1
Error and timing analysis of multiple time-step integration methods for molecular dynamics
journal, February 2007
- Han, Guowen; Deng, Yuefan; Glimm, James
- Computer Physics Communications, Vol. 176, Issue 4
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
journal, February 2016
- Kapil, V.; VandeVondele, J.; Ceriotti, M.
- The Journal of Chemical Physics, Vol. 144, Issue 5
Unraveling quantum mechanical effects in water using isotopic fractionation
journal, May 2012
- Markland, T. E.; Berne, B. J.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 21
Competing quantum effects in the dynamics of a flexible water model
journal, July 2009
- Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 131, Issue 2
Quantum fluctuations can promote or inhibit glass formation
journal, January 2011
- Markland, Thomas E.; Morrone, Joseph A.; Berne, Bruce J.
- Nature Physics, Vol. 7, Issue 2
Efficient stochastic thermostatting of path integral molecular dynamics
text, January 2010
- Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.
- arXiv
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
journal, January 2003
- Kolafa, Ji?�
- Journal of Computational Chemistry, Vol. 25, Issue 3
An efficient orbital transformation method for electronic structure calculations
text, January 2003
- VandeVondle, J.; Hutter, J.
- American Institute of Physics
Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013
- Ceriotti, M.; Cuny, J.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 39
A refined ring polymer contraction scheme for systems with electrostatic interactions
journal, October 2008
- Markland, Thomas E.; Manolopoulos, David E.
- Chemical Physics Letters, Vol. 464, Issue 4-6
Works referencing / citing this record:
UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory
journal, January 2018
- Sršeň, Š.; Hollas, D.; Slavíček, P.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 9
A new approach to estimate atomic energies
journal, November 2019
- Zadeh, Dariush H.
- Journal of Molecular Modeling, Vol. 25, Issue 12
Computational optimization of electric fields for better catalysis design
journal, September 2018
- Welborn, Valerie Vaissier; Ruiz Pestana, Luis; Head-Gordon, Teresa
- Nature Catalysis, Vol. 1, Issue 9
On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations
journal, August 2018
- Pereyaslavets, Leonid; Kurnikov, Igor; Kamath, Ganesh
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 36
Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost
text, January 2018
- Elton, Daniel C.; Fritz, Michelle; Fernández-Serra, M. -V.
- arXiv
Advanced models for water simulations
journal, September 2017
- Demerdash, Omar; Wang, Lee‐Ping; Head‐Gordon, Teresa
- WIREs Computational Molecular Science, Vol. 8, Issue 1
Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water
journal, July 2018
- Zuehlsdorff, Tim J.; Napoli, Joseph A.; Milanese, Joel M.
- The Journal of Chemical Physics, Vol. 149, Issue 2
Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
text, January 2019
- Ko, Hsin-Yu; Zhang, Linfeng; Santra, Biswajit
- arXiv
Isotope effects in liquid water via deep potential molecular dynamics
journal, October 2019
- Ko, Hsin-Yu; Zhang, Linfeng; Santra, Biswajit
- Molecular Physics, Vol. 117, Issue 22
From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics
journal, December 2017
- Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello
- The Journal of Chemical Physics, Vol. 147, Issue 24
Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics
journal, March 2018
- Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F.
- The Journal of Chemical Physics, Vol. 148, Issue 10
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
journal, February 2016
- Kapil, V.; VandeVondele, J.; Ceriotti, M.
- The Journal of Chemical Physics, Vol. 144, Issue 5
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
text, January 2015
- Kapil, Venkat; VandeVondele, Joost; Ceriotti, Michele
- arXiv
Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections
journal, April 2019
- Dodia, Mayank; Ohto, Tatsuhiko; Imoto, Sho
- Journal of Chemical Theory and Computation, Vol. 15, Issue 6
Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost
journal, January 2019
- Elton, Daniel C.; Fritz, Michelle; Fernández-Serra, Marivi
- Physical Chemistry Chemical Physics, Vol. 21, Issue 1
Coarse-graining of many-body path integrals: Theory and numerical approximations
journal, June 2019
- Ryu, Won Hee; Han, Yining; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 150, Issue 24
Atomic shells according to ionization energies
journal, July 2019
- Zadeh, Dariush H.
- Journal of Molecular Modeling, Vol. 25, Issue 8
Temperature-Independent Nuclear Quantum Effects on the Structure of Water
journal, August 2017
- Kim, Kyung Hwan; Pathak, Harshad; Späh, Alexander
- Physical Review Letters, Vol. 119, Issue 7
Decoding the spectroscopic features and time scales of aqueous proton defects
journal, June 2018
- Napoli, Joseph A.; Marsalek, Ondrej; Markland, Thomas E.
- The Journal of Chemical Physics, Vol. 148, Issue 22
Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations
journal, January 2018
- Pohl, Radek; Socha, Ondřej; Slavíček, Petr
- Faraday Discussions, Vol. 212
Computational Methods for Ab Initio Molecular Dynamics
journal, April 2018
- Paquet, Eric; Viktor, Herna L.
- Advances in Chemistry, Vol. 2018
Nuclear quantum effects enter the mainstream
journal, February 2018
- Markland, Thomas E.; Ceriotti, Michele
- Nature Reviews Chemistry, Vol. 2, Issue 3
Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
text, January 2015
- John, Chris; Spura, Thomas; Habershon, Scott
- arXiv