Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH4 → H2 + CH3
Published 2013 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH4 → H2 + CH3
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 16, Pages 164118
Publisher
AIP Publishing
Online
2013-04-26
DOI
10.1063/1.4802059
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
- (2013) Yongle Li et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0)
- (2013) Shu Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
- (2012) Till Westermann et al. JOURNAL OF CHEMICAL PHYSICS
- Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method
- (2012) Qingyong Meng et al. JOURNAL OF CHEMICAL PHYSICS
- State-to-state reaction probabilities within the quantum transition state framework
- (2012) Ralph Welsch et al. JOURNAL OF CHEMICAL PHYSICS
- Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials
- (2012) Ralph Welsch et al. JOURNAL OF CHEMICAL PHYSICS
- Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde
- (2012) Thorsten Hammer et al. JOURNAL OF CHEMICAL PHYSICS
- Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units
- (2012) M. J. Cawkwell et al. Journal of Chemical Theory and Computation
- Generating Efficient Quantum Chemistry Codes for Novel Architectures
- (2012) Alexey V. Titov et al. Journal of Chemical Theory and Computation
- Thermal flux based analysis of state-to-state reaction probabilities
- (2012) Ralph Welsch et al. MOLECULAR PHYSICS
- Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
- (2011) Markus Schröder et al. JOURNAL OF CHEMICAL PHYSICS
- Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene
- (2011) Till Westermann et al. JOURNAL OF CHEMICAL PHYSICS
- State-to-state reactive scattering in six dimensions using reactant–product decoupling: OH + H2 → H2O + H (J = 0)
- (2011) Marko T. Cvitaš et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: State-to-state quantum dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0)
- (2011) Shu Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction
- (2011) Yong Zhou et al. JOURNAL OF CHEMICAL PHYSICS
- Effects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction: A seven-dimensional time-dependent wave packet study
- (2011) Yong Zhou et al. JOURNAL OF CHEMICAL PHYSICS
- Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
- (2011) Thorsten Hammer et al. JOURNAL OF CHEMICAL PHYSICS
- Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine
- (2011) Oriol Vendrell et al. JOURNAL OF CHEMICAL PHYSICS
- Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)
- (2011) Nathan Luehr et al. Journal of Chemical Theory and Computation
- Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
- (2011) Uwe Manthe MOLECULAR PHYSICS
- Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
- (2011) C. Xiao et al. SCIENCE
- Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters
- (2010) Kenneth Esler et al. COMPUTING IN SCIENCE & ENGINEERING
- Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3
- (2010) Gerd Schiffel et al. JOURNAL OF CHEMICAL PHYSICS
- A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality
- (2010) Gerd Schiffel et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
- (2010) Gerd Schiffel et al. JOURNAL OF CHEMICAL PHYSICS
- Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units
- (2010) Andrey Asadchev et al. Journal of Chemical Theory and Computation
- Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†
- (2010) Gerd Schiffel et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction
- (2010) W. Zhang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Permutationally invariant potential energy surfaces in high dimensionality
- (2009) Bastiaan J. Braams et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
- (2009) Thorsten Hammer et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
- (2009) Luigi Genovese et al. JOURNAL OF CHEMICAL PHYSICS
- Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
- (2009) Uwe Manthe JOURNAL OF CHEMICAL PHYSICS
- ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
- (2009) M. J. Harvey et al. Journal of Chemical Theory and Computation
- 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
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
- (2009) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
- (2009) Roberto Olivares-Amaya et al. Journal of Chemical Theory and Computation
- Accelerating molecular dynamic simulation on graphics processing units
- (2009) Mark S. Friedrichs et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†
- (2009) Stefan Andersson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage
- (2009) W. Zhang et al. SCIENCE
- Graphical Processing Units for Quantum Chemistry
- (2008) Ivan S. Ufimtsev et al. COMPUTING IN SCIENCE & ENGINEERING
- The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
- (2008) Uwe Manthe JOURNAL OF CHEMICAL PHYSICS
- A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
- (2008) Uwe Manthe JOURNAL OF CHEMICAL PHYSICS
- Accelerating Density Functional Calculations with Graphics Processing Unit
- (2008) Koji Yasuda Journal of Chemical Theory and Computation
- 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
- General purpose molecular dynamics simulations fully implemented on graphics processing units
- (2008) Joshua A. Anderson et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units†
- (2008) Leslie Vogt et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Tracking the energy flow along the reaction path
- (2008) S. Yan et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now