Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression

A two-layer approach to the coupled coherent states method

(2016) James A. Green et al.   JOURNAL OF CHEMICAL PHYSICS

Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning

(2016) Timothy L. Fletcher et al.   Journal of Chemical Theory and Computation

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

(2016) Manuel Aldegunde et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

(2015) G.W. Richings et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Robustness, efficiency, and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex

(2015) Lewis A. Baker et al.   JOURNAL OF CHEMICAL PHYSICS

A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method

(2015) Gareth W. Richings et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Photoprotecting Sunscreens in Natural Plants

(2015) Lewis A. Baker et al.   Journal of Physical Chemistry Letters

Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics

(2014) Frank Otto   JOURNAL OF CHEMICAL PHYSICS

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

(2014) Wataru Mizukami et al.   JOURNAL OF CHEMICAL PHYSICS

Basis Set Generation for Quantum Dynamics Simulations Using Simple Trajectory-Based Methods

(2014) Maximilian A. C. Saller et al.   Journal of Chemical Theory and Computation

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Path integral density matrix dynamics: A method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems

(2013) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine

(2013) Shaun M. Kandathil et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Optimizing transition states via kernel-based machine learning

(2012) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions

(2012) David Mendive-Tapia et al.   JOURNAL OF CHEMICAL PHYSICS

Linear dependence and energy conservation in Gaussian wavepacket basis sets

(2012) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics

(2012) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach

(2011) Andrew L. Ferguson et al.   CHEMICAL PHYSICS LETTERS

Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy

(2011) Lluís Blancafort et al.   JOURNAL OF CHEMICAL PHYSICS

Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

(2011) Matthew J.L. Mills et al.   Computational and Theoretical Chemistry

Quantum dynamics simulations of energy redistribution in HO–SO2

(2010) Stewart K. Reed et al.   CHEMICAL PHYSICS

Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

(2010) Terry J. Frankcombe et al.   CHEMICAL PHYSICS LETTERS

Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings

(2010) Oded Godsi et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine

(2010) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

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

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

Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model

(2009) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

(2008) Benjamin G. Levine et al.   CHEMICAL PHYSICS

Multimode quantum dynamics using Gaussian wavepackets: The Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) method applied to the absorption spectrum of pyrazine

(2008) I. Burghardt et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes

(2008) Dmitrii V. Shalashilin et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Tunneling in an Enzyme Active Site: A Quantum Wavepacket Dynamical Perspective

(2008) Srinivasan S. Iyengar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

(2008) G.A. Worth et al.   MOLECULAR PHYSICS

Theoretical studies on bimolecular reaction dynamics

(2008) D. C. Clary   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA