Siesta

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

An open-source application for first-principles calculation utilizing pseudo-potentials and atom-localized basis sets. This application is capable of performing electronic structure calculations, structural relaxation, and molecular dynamics in a wide range of systems based on density functional theory. By adopting atom-localized basis sets, it realizes high-speed electronic calculation and linear-scaling in suitable computer systems. It can also perform electronic conductance calculations based on non-equilibrium Green’s function method.

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DMRG++

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

An open-source application for simulation based on the density-matrix renormalization group (DMRG). This application can perform high-speed calculation of low-dimensional quantum systems with high accuracy. It implements generic programming techniques in the C++ language, and can easily extend simulation to new models and geometries. It is developed putting emphasis on user-friendly interfaces and low dependences on environments.

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RSPt

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

An open-source application for the first-principles calculation based on the all-electron method with localized bases. By adopting the full-potential LMTO method, high-speed electronic state calculation can be performed with a less number of bases compared with the standard all-electron method. There is no restriction on symmetries as in the LMTO-ASA method, and spin polarization and spin-orbit interaction can also be treated.

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Flexible DM-NRG

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

An application for numerical renormalization group calculations. This application can solve magnetic impurity problems described by the Kondo model and the Anderson model. Input files are prepared for typical impulity models. By modifying input files, one can study more general models of the magnetic impurity problems. A mathematica program for generation of input files are also included.

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TB2J

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

A python package for automatic calculation of magnetic effective interactions between atoms (exchange and Dzyaloshinskii-Moriya interactions) from ab initio Hamiltonians based on Wannier functions and LCAO calculations. The package can postprocess Hamiltonians calculated using Wannier90, Siesta, and OpenMX. Input files for magnetic structure simulators such as Vampire can also be generated.

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BSA

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

Fitting data to a scaling law of critical phenomena, we automatically estimate critical point and indices. Since Bayesian method is flexible, we can use all data in a critical region.

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RSDFT

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

RSDFT is an ab-initio program with the real-space difference method and a pseudo-potential method. Using density functional theory (DFT), this calculates electronic states in a vast range of physical systems: crystals, interfaces, molecules, etc. RSDFT is suitable for highly parallel computing because it does not need the fast Fourier transformation. By using the K-computer, this program can calculate the electronic states of around 100,000 atoms. The Gordon Bell Prize for Peak-Performance was awarded to RSDFT in 2011.

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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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JDFTx

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

An application for first-principles calculation by the joint-DFT method based on a plane-wave basis. By implementation of the joint-DFT method, this application realizes a good convergence for electronic state calculation of molecules in liquid, particular for charged systems. This application is written by C++11, and supports GPU calculation by CUDA. This application also supports diffusive Monte Carlo simulation in cooperation with CASINO.

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H-wave

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

H-wave is a Python package for performing unrestricted Hartree-Fock (UHF) calculations and random phase approximation (RPA) calculations for itinerant electron systems. H-wave supports UHF calculations both in real- and wavenumber-spaces. H-wave supports one-body and two-body interactions in the Wannier90 format as inputs for H-wave, and thus users can solve ab initio effective Hamiltonians derived from  Wannier90/RESPACK calculations based on UHF and RPA methods.

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