Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method

Efficient calculation of two-electron integrals for high angular basis functions

(2014) Koji Yasuda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi

(2014) Sarom S. Leang et al.   Journal of Chemical Theory and Computation

AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems

(2014) Krishna Govender et al.   Journal of Chemical Theory and Computation

Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM Simulations

(2014) Krishna K. Govender et al.   Journal of Chemical Theory and Computation

Profiling Transition-State Configurations on the Trypanosoma cruzi trans-Sialidase Free-Energy Reaction Surfaces

(2014) Ian L. Rogers et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mixed-precision evaluation of two-electron integrals by Rys quadrature

(2012) Andrey Asadchev et al.   COMPUTER PHYSICS COMMUNICATIONS

New Multithreaded Hybrid CPU/GPU Approach to Hartree–Fock

(2012) Andrey Asadchev 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

Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations

(2012) Yipu Miao et al.   Journal of Chemical Theory and Computation

Multidimensional free energy volumes offer unique insights into reaction mechanisms, molecular conformation and association

(2012) Kevin J. Naidoo   PHYSICAL CHEMISTRY 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

Acceleration of the GAMESS-UK electronic structure package on graphical processing units

(2011) Karl A. Wilkinson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

(2010) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

GPU-accelerated molecular modeling coming of age

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

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

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Graphical Processing Units for Quantum Chemistry

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

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