Accelerating VASP electronic structure calculations using graphic processing units

VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron

(2012) M. Hutchinson et al.   COMPUTER PHYSICS COMMUNICATIONS

The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template

(2012) Thuat T. Trinh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Potassium Silanide (KSiH3): A Reversible Hydrogen Storage Material

(2011) Jean-Noël Chotard et al.   CHEMISTRY-A EUROPEAN JOURNAL

Speeding up plane-wave electronic-structure calculations using graphics-processing units

(2011) Stefan Maintz et al.   COMPUTER PHYSICS COMMUNICATIONS

Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method

(2011) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

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 a QM/MM-QMC simulation using GPU

(2011) Yutaka Uejima et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

(2010) Luigi Genovese et al.   COMPTES RENDUS MECANIQUE

Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation

(2010) Xavier Rozanska et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pseudo-Bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicate Surfaces

(2009) Céline Chizallet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations

(2009) Philippe Sautet et al.   CHEMICAL REVIEWS

High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery

(2009) Jun Yang et al.   CHEMICAL SOCIETY REVIEWS

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

(2009) Luigi Genovese et al.   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

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

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   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

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY