Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.
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.
WannierTools is an open-source software package for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90. Users can perform calculations of the Wilson loop, positions of Weyl/Dirac points, nodal line structures, andthe Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone.
EDlib is an app for performing finite-temperature exact diagonalizations for quantum many-body systems. EDlib is written in C++ and it is possible to obtain finite-temperature properties such as the one-body Green’s function in the Hubbard model and the Anderson model.
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.
DiracQ is a Mathematica nodebook for calculating commutation relations, which frequently appear in the quantum mechanics. DiracQ can treat canonical operators (canonical momentum and canonical position operators), Fermion operators, and Boson operators.
NetKet is an open-source project delivering cutting-edge methods for the study of many-body quantum systems with artificial neural networks and machine learning techniques. Users can perform machine learning algorithms to find the ground-state of many-body Hamiltonians such as supervised learning of a given state and optimization of neural network states by using the variational Monte Carlo method.
Open-source software for quantum computing in quantum chemistry. OpenFermion can map the ab-initio Hamiltonian of an target molecular or material in second quantization to that in qubits. Parameters of the Hamiltonian is estimated by using other software for first-principles calculations. OpenFermion also provides users plugins to support integration with apps for quantum circuits and quantum simulators.
Mm2cML is a web application that structure files can be generated from molecular model images. By carrying out three-dimensional reconstruction using OpenMVG and OpenMVS from molecular model images photographed by smartphones or digital cameras, and arranging atoms on the basis of them, users can obtain structure files (CML format) usable for molecular simulation. The simulation can be carried out on the basis of the structure examined using the molecular model in the real world.
AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Users can calculate physical properties of chemically disordered compounds and alloys within CPA+DMFT formalism.