abICS

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Software framework for performing configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and aenet can be used as energy calculators, and massively-parallel first-principles thermodynamic sampling is performed by combining them with the replica exchange Monte Carlo method。.

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ABINIT

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

Open-source package for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs various electronic-state calculation by density functional theory such as band calculation of solids, and structure optimization of surfaces/interfaces. Detailed tutorials and documents are well prepared in this package, and many physical quantities including chemical reaction and lattice vibration can be obtained easily.

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Advance/PHASE

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

Advance / PHASE is  software for first-principles calculation based on the density functional theory by using plane-wave basis and pseudopotentials. Since the electronic state is obtained based on quantum mechanics, highly accurate results can be obtained. It can be expected not only to analyze existing materials but also to design various metals, insulators, semiconductors, magnetic materials, dielectric materials, piezoelectric materials, and various other new materials.

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AkaiKKR

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

AkaiKKR is a first-principles all-electron code package that calculates the electronic structure of condensed matters using the Green’s function method (KKR). It is based on the density functional theory and is applicable to a wide range of physical systems. It can be used to simulate not only periodic crystalline solids, but also used to calculate electronic structures of impurity systems and, by using the coherent potential approximation (CPA), random systems such as disordered alloys, mixed crystals, and spin-disordered systems.

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AMULET

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Users can calculate physical properties of chemically disordered compounds and alloys within CPA+DMFT formalism.

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Atomistix Toolkit (ATK)

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

Payware for evaluation of electron transport based on nonequilibrium Green’s function. This application is descended from the SIESTA application, and can calculate electronic transport properties of bulk materials and molecules inserted between leads by performing electronic state calculation under a finite bias. One can choose either density functional method or semiempirical method, and can control external factors such as gate voltages. It also implements structure optimization and analysis of chemical reaction paths.

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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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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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CASINO

  • Level of openness 3 ★★★
  • Document quality 1 ★☆☆

An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.

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CASTEP

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

Software for first-principles calculation based on pseudo-potential and plane-wave basis. This software performs electronic-state calculation of various systems by density functional theory, and can treat structure optimization, excited-state analysis, and so on. This software can be applied to many physical phenomena such as catalysis reaction, calculation of phase diagram, etc. There are many users of this payware in the world.

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