Bader Charge Analysis

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

A tool for performing Bader analysis of assigning electron density of molecules and solids to individual atoms. Binaries for Linux and Mac OS X, as well as source code is provided under the GPL. The code is written in fortran90, and can handle charge density data in VASP CHGCAR and Gaussian Cube formats.

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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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MolDS

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

An application for semi-empirical quantum chemistry calculation. Special emphasis is placed on molecular dynamics simulations, and is able to run efficiently on large-scale cluster computer systems using OpenMP/MPI hybrid parallelism. The code is still under development, but the source code is distributed freely under the GPL license.

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OpenMX

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

OpenMX is a first-principles software based on the pseudo-atomic localized basis functions. It calculates electronic structure rapidly for a wide range of materials including crystals, interfaces, liquids, etc. It speedily provides molecular dynamics simulation and structural optimization of large-scale systems and also implements a hybrid parallelism. It is able to deal with non-collinear magnetism and non-equilibrium Green’s function calculations for electrical conductions.

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Yambo

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

Code for performing many-body calculations based on the GW method, BSE method, etc. starting from Kohn-Sham wave functions obtained using density functional theory. The code relies on wave function output from either abinit or Quantum Espresso. A python interface, Yambo-py, is also under development.

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abICS

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

Software framework for training a machine learning model to reproduce first-principles energies and then using the model to perform 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 OpenMX can be used as first-principles energy calculators, and aenet can be used to construct neural network potentials.

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Parsec

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

Parsec is a DFT program package based on real space basis and norm-conserving pseudopotential.

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VASP TST tools

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

A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.

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RESPACK

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

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials. It is able to calculate the maximally localized Wannier functions, the RPA response functions, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band calculation using norm-conserving pseudopotentials with plane-wave basis sets. Utilities which convert a result of xTAPP or Quantum ESPRESSO to an input for RESPACK are prepared. The software has been used successfully for a wide range of materials such as metals, semiconductors, transition-metal compounds, and organic compounds. It supports OpenMP / MPI parallelization.

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peps-torch

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

peps-torch is a python library for calculation of quantum many-body problems on two dimensional lattices. Variational principles calculation is used with an infinite PEPS (iPEPS) as the trial wave function. Therefore, the ground state is obtained in the form of the element tensor of the iPEPS.  The energy of the trial state is estimated by the corner transfer matrix method (CTM), and its gradient with respect to the element tensor is computed through automatic differentiation provided by pytorch.  Functions/classes for exploiting the system’s symmetry are provided for reducing the computational cost if possible. While general models and lattices are not supported, many examples of stand-alone codes would make it relatively easy for users to write their own codes to suit their needs. pytorch is required.

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