ADF

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  • Document quality 3 ★★★

Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).

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AVS/Express

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  • Document quality 3 ★★★

A general-purpose application for visualization equipped with many display functions. By simple operation by a mouse, this application realizes various kinds of visualization such as positions and shapes of general objects, isosurfaces, volume rendering, and so on. It supports new display functions by making individual modules as well as making movies.

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ALPS

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

ALPS is a numerical simulation library for strongly correlated systems such as magnetic materials or correlated electrons. It contains typicalsolvers for strongly correlated systems: Monte Carlo methods, exact diagonalization, the density matrix renormalization group, etc. It can be used to calculate heat capacities, susceptibilities, magnetization processes in interacting spin systems, the density of states in strongly correlated electrons, etc. A highly efficient scheduler for parallel computing is another improvement.

※Related links are temporary changed due to the server maintenance for ALPS project.

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ALF (Algorithms for Lattice Fermions)

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

A package for the auxiliary field Quantum Monte Carlo method, which enables us to calculate finite-temperature properties of the Hubbard-type model. It is also possible to treat the Hubbard model coupled to a transversed Ising field. Many examples such as Hubbard model on the square lattice and the honeycomb lattice are provided in the documentation.

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Amber

  • Level of openness 0 ☆☆☆
  • Document quality 3 ★★★

Program package for molecular dynamics simulation. This package includes various material parameters such as peptides, proteins, nuclear acids, carbohydrates, ligands etc., and can perform molecular dynamics simulation of biological macromolecule and cells. This package consists of software for input preparation, simulation, and analysis of results, and is widely used in pharmacy and biological science.

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