QUANTUM ESPRESSO

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

Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.

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BerkeleyGW

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

BerkeleyGW is an open-source program package to calculate quasi-particle spectrum and optical responses from mean-field result by using GW approximation and Bethe-Salpeter equation. This is compatible with output files of many commonly used DFT codes such as Quantum ESPRESSO.

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Elk

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

An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. In addition to standard methods (LDA, GGA, etc.), the LDA+U method, treatment of spin-orbit interaction (noncolinear magnetism), and calculation of phonons are supported. Hybrid parallel computing by OpenMP and MPI is also supported.

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VASP

  • Level of openness 0 ☆☆☆
  • Document quality 3 ★★★
Program package for first-principles calculation based on PAW-type pseudo-potential. This package performs electronic-state calculation of various physical systems by density functional theory with high speed, and can be used for structure optimization, evaluation of response functions, and chemical reaction. There are many users in the world, and detailed information, manuals, and tutorials are well prepared.
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FDMNES

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

An application for first-principles calculation based on density functional theory (DFT) optimized for X-ray spectroscopy analysis. Theoretical prediction and data fitting for X-ray spectroscopy such as XANES(X-ray absorption fine structure), XMCD(X-ray magnetic circular dichroism), RXD(resonant X-ray diffraction) can be preformes. This application employs a fully relativistic LSDA calculation based on the finite element method, and also supports the LDA+U method and the TD-DFT calculation.

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ONETEP

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

An application for first-principles calculation based on the order-N method. This application can perform electronic-state calculation and band calculation for various physical systems. It supports the DFT+U method, the time-dependent DFT method, molecular dynamics, etc., and can also treat van der Waals forces and phonons. By using support applications, generation of input files, transformation between different file formats, and analysis of numerical results can be performed.

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BigDFT

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

An open-source application for first-principles calculation based on pseudopotential and wavelet basis. Electronic state calculation of massive systems is performed with high accuracy and high efficiency by using adaptive mesh. Parallel computing by MPI, OpenMP, and GPU is also supported.

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DFTB+

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

An application for quantum chemical calculation based on DFTB (Density Functional based Tight Binding). This application performs structure
optimization and molecular dynamics by the DFTB force field as well as ordinary energy calculation, and implements parallel computing by OpenMP. A tool for visualization of molecular orbitals and an extended versions supporting MPI parallel computation or electron transport calculation by the nonequilibrium Green’s function method are also
available.

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MateriApps LIVE!

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

Debian Live Linux System that contains OS, editors, materials science application software, visualization tools, etc. An environment needed to perform materials science simulations is provided as a one package. By booting up on VirtualBox virtual machine, one can start simulations, such as the first-principles calculation, molecular dynamics, quantum chemical calculation, lattice model calculation, etc, immediately.

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Questaal

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

An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.

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