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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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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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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Qulacs

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

C ++ / Python library for simulation of quantum computer. Users can perform simulations of quantum circuits constructed from variational quantum circuits and noisy quantum gates for the development of NISQ devices. It also supports OpenMP and GPU parallelization.

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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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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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QuCumber

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

QuCumber is an open-source Python package that implements neural-network quantum state reconstruction of many-body wavefunctions from measurement data such as magnetic spin projections, orbital occupation number. Given a training dataset of measurements, QuCumber discovers the most likely quantum state compatible with the measurements by finding the optimal set of parameters of a restricted Boltzmann machine (RBM).

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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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QMCPACK

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

QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), orbital space auxiliary field QMC (AFQMC) and a number of other advanced QMC algorithms are implemented.

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Qbox

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

An open-source application for first-principles molecular dynamics based on a pseudopotential method using plane bases. This application can perform electronic-state calculation and molecular dynamics employing the Car-Parrinello method. It implements MPI parallelization, which enables us to perform efficient parallel computing in various environments including large-scale parallel computers. The program is written in C++, and is distributed in source form under the GPL license.

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