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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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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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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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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QuSpin

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

QuSpin is a python package for performing exact diagonalization and real- or imaginary-time evolution for quantum many-body systems. Using QuSpin, for example, it is possible to study the many-body localization and the quantum quenches in the Heisenberg chain. Moreover, QuSpin specifies the symmetries in the systems such as the total magnetization, the parity, the spin inversion, the translation symmetry, and their combinations.

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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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QMCSGF

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

An open source application implementing path-integral Monte Carlo method based on Stochastic Green function method. Finite temperature calculation of extended Bose Hubbard model and Heisenberg model with finite field can be treated. JSON and YAML formats are adopted for data I/O.

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QuTiP

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

An open-source application for dynamical simulation of open quantum systems. It supports a wide range of Hamiltonians such as quantum optics, ion traps, and superconducting circuits. The time evolution of quantum states is evaluated by a master equation. These calculation library can be called from Python via a user-friendly interface.

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QTWARE

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

An application for evaluation of thermoelectric properties and its visualization. Seebeck coefficients and Peltier coefficients can be calculated from output of the first-principles applications, OpenMX and TranSIESTA. Obtained results as well as electron density and density of states can be visualized.

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