QS3

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

An exact diagonalization package for efficiently solving quantum spin 1/2 lattice models in almost fully spin-polarized sectors. QS3 can treat such systems with quite large system sizes, over 1000 sites. It supports calculations of wavenumber-dependence of energy-dispersion and dynamical spin structure factor.

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QWalk

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

An open-source application for high-accuracy electronic-state calculation based on the variational Monte Carlo method and the diffusion Monte Carlo method. Although its computational cost is high, physical properties of atoms and small molecules in the ground states and excited states are calculated with very high accuracy. Includes an application program that generates input files from output of other packages for quantum chemical calculation, such as GAMESS, Gaussian, etc.

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QUIP

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

A collection of software tools for molecular dynamics calculations. Various interatomic potentials and tight binding models are implemented, and numerous external applications can be invoked. It also supports training and evaluation of GAP (Gaussian Approximation Potential), which is a form of machine learning potential.

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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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Qiskit

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

An open source framework for quantum computation. By using Qiskit, users can generate quantum circuits and run it on simulators and real devices.

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Quantum Unfolding

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

Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.

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QCMaquis

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

An open-source application for obtaining optimized many-body wavefunctions expressed by matrix product states (MPS). By using a second-generation density matrix renormalization group (DMRG) algorithm, many-body wave functions can be efficiently optimized. The quantum-chemical operators are represented by matrix product operators (MPOs), which provides flexibility to accommodate various symmetries and relativistic effects.

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QDS

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

QDS (Quantum Dynamics Simulator) is a program for computing magnetization curves and spectra of electron-spin resonance (ESR) in molecular magnets. Input data of this program can be magnetic interactions, the shape of a molecule, etc. Calculation is carried out with the combination of exact diagonalization, the quantum master equation, and the Kubo formula. It can be chosen whether the dissipation exists or not in the calculations of dynamical magnetization curves.

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QMAS

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

QMAS is an ab-initio electronic-structure computational code package based on the projector augmented-wave (PAW) with a plane wave basis set. It computes electronic states and various physical properties efficiently with high precision for a wide range of physical systems. It provides geometry optimization, electronic states in a static magnetic field, permittivity distribution at the atomic-scale, energy and stress distribution, positron annihilation parameters, and so forth.

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Q-Chem

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

An application for ab initio quantum chemical calculation. This application can calculate molecular structures, chemical reactivity, frequency analysis, electron spectrum, and NMR spectrum with high accuracy. It implements the density functional theory, the Hartree-Fock(HF) method as well as recently developed methods such as the post-HF correlation method. It also has GUI for molecular modeling and a tool for preparation of input files.

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