Computational Chemistry

VASP (Vienna Ab initio Simulation Package)

Application Overview

Computational chemistry software for performing first-principles quantum mechanical calculations.
It has been widely used in more than 1,400 research institutes worldwide for the design of materials such as batteries, ceramics, catalysts, metals and semiconductors.

Usage

  • Electronic Minimization
  • Semiconductor Characterization
  • Structural Optimization
  • Molecular Dynamics
  • Characteristic Analysis of the Electrode
  • Magnetic Calculation
  • Transition State Calculations etc.

Acceleration

The basic algorithms of first-principles calculations are vector-oriented, as they are matrix operations and fast Fourier transforms.
The analysis calculation time is reduced by about “45%" compared to the calculation on the Xeon server and up to 1.78 times higher computing performance.

Developer:      VASP Software GmbH
Source Code: For the availability of SX-Aurora version for VASP Version 5.4.4, please contact NEC.
                         VASP.6.3.0 on SX-Aurora TSUBASA is officially supported and downloadable from https://www.vasp.at/ (license holder only)
SW type:         SV software (Paid software)

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QuantumESPRESSO

Application Overview

An integrated suite of Open-Source computer codes for materials modeling based on electronic structure calculations of PWscf (Plane-Wave Self-Consistent Field).

Usage

  • Estimation of the electronic state of the crystal, electrical conduction properties and optical excitation spectra
  • Material structure exploration for material development
  • Modeling of various materials by molecular simulation of crystals, liquids, etc.

Acceleration

The algorithms underlying first-principles calculations are suited for vectors, as they are matrix operations and fast Fourier transforms.
The analysis calculation time is reduced by about “a half" compared to the calculation on the Xeon server.

Developer:      QuantumESPRESSO Foundation (QEF)
Source Code: For the availability of SX-Aurora version for QuantumESPRESSO version 6.3/6.4.1, please contact NEC.
SW type:        OSS (Free software)