Adaptive coupling of a deep neural network potential to a classical force field

A Posteriori Error Control for Three Typical Force-Based Atomistic-to-Continuum Coupling Methods for an Atomistic Chain

(2019) Hao Wang   Numerical Mathematics-Theory Methods and Applications

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Molecular systems with open boundaries: Theory and simulation

(2017) Luigi Delle Site et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Sampling the isothermal-isobaric ensemble by Langevin dynamics

(2016) Xingyu Gao et al.   JOURNAL OF CHEMICAL PHYSICS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Adaptive resolution simulation in equilibrium and beyond

(2015) H. Wang et al.   European Physical Journal-Special Topics

Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

(2015) Animesh Agarwal et al.   JOURNAL OF CHEMICAL PHYSICS

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

(2015) Letif Mones et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation

(2015) Animesh Agarwal et al.   NEW JOURNAL OF PHYSICS

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Theory-based benchmarking of the blended force-based quasicontinuum method

(2013) Xingjie Helen Li et al.   COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING

Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution

(2013) Csilla Várnai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique

(2013) Han Wang et al.   Physical Review X

Convergence of a Force-Based Hybrid Method in Three Dimensions

(2012) Jianfeng Lu et al.   COMMUNICATIONS ON PURE AND APPLIED MATHEMATICS

Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion

(2012) Han Wang et al.   Journal of Chemical Theory and Computation

Positive Definiteness of the Blended Force-Based Quasicontinuum Method

(2012) Xingjie Helen Li et al.   MULTISCALE MODELING & SIMULATION

Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

(2012) S. Fritsch et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling

(2010) A. B. Poma et al.   PHYSICAL REVIEW LETTERS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS