Accelerating direct quantum dynamics using graphical processing units

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

(2017) Basile F. E. Curchod et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

(2017) G. Capano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations

(2016) John C. Mullaney et al.   CHEMPHYSCHEM

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

(2016) James W. Snyder et al.   Journal of Physical Chemistry Letters

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

(2016) Morgane Vacher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

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

A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer

(2015) Iakov Polyak et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer instanton theory of electron transfer in the nonadiabatic limit

(2015) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

(2014) Terry J. Frankcombe   JOURNAL OF CHEMICAL PHYSICS

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

(2014) Dmitry V. Makhov et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. I. Theory

(2013) S. Römer et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio–driven trajectory-based nuclear quantum dynamics in phase space

(2013) Ivano Tavernelli   PHYSICAL REVIEW A

Generating Efficient Quantum Chemistry Codes for Novel Architectures

(2012) Alexey V. Titov et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Topical perspective on massive threading and parallelism

(2011) Robert M. Farber   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

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

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Graphical Processing Units for Quantum Chemistry

(2008) Ivan S. Ufimtsev et al.   COMPUTING IN SCIENCE & ENGINEERING

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

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation