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

Related Experiment Video

Updated: Jun 2, 2026

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

Karl A Wilkinson1, Paul Sherwood, Martyn F Guest

  • 1Scientific Computing Research Unit, and Department of Chemistry, University of Cape Town, Rondebosch, 7701, Cape Town, South Africa.

Journal of Computational Chemistry
|May 5, 2011
PubMed

Keywords:
GAMESSGAMESS-UKaccelerated computingfortran scientific computinggraphical processing unitsheterogeneous computingtwo-electron repulsion integrals

More Related Videos

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Related Concept Videos

Acceleration Vectors01:30

Acceleration Vectors

In everyday conversation, accelerating means speeding up. Acceleration is a vector in the same direction as the change in velocity, Δv, therefore the greater the acceleration, the greater the change in velocity over a given time. Since velocity is a vector, it can change in magnitude, direction, or both. Thus acceleration is a change in speed or direction, or both. For example, if a runner traveling at 10 km/h due east slows to a stop, reverses direction, and continues their run at 10 km/h due...
Accelerating Fluids01:17

Accelerating Fluids

When a fluid is in constant acceleration, the pressure and buoyant force equations are modified. Suppose a beaker is placed in an elevator accelerating upward with a constant acceleration, a. In the beaker, assume there is a thin cylinder of height h with an infinitesimal cross-sectional area, ΔS.
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
Fermi Level Dynamics01:12

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
Parallel Processing01:20

Parallel Processing

The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...