A tool for performing quantum many-body simulations based on dynamical mean-field theory. In addition to predefined models, one can construct and solve an ab-initio tight-binding model by using wannier 90 or RESPACK. We provide a post-processing tool for computing physical quantities such as the density of state and the momentum resolved spectral function. DCore depends on external libraries such as TRIQS and ALPSCore.
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.
A Python library for simulating strongly correlated quantum systems using tensor networks. The goal is to make the algorithms readable and easy to use for beginners, and also powerful and fast for experts. Simple sample code and toy code to illustrate TEBD and DMRG are also provided.
Python library for the Open Quantum Materials Database, a first-principles computational database. qmpy supports several analysis tools such as crystal structures and phase diagrams. Users can perform automatic calculations using VASP.
Open-source package for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs various electronic-state calculation by density functional theory such as band calculation of solids, and structure optimization of surfaces/interfaces. Detailed tutorials and documents are well prepared in this package, and many physical quantities including chemical reaction and lattice vibration can be obtained easily.
An open-source application for first-principles calculation based on all-electron calculations. In addition to ground-state energy and forces on atoms obtained by density functional theory, it focuses on investigation of excited state properties using time-dependent density functional theory as well as many-body perturbation theory. It is parallelized using MPI and is also optimized for multithreaded math libraries such as BLAS and LAPACK.
A collection of C++ interfaces for simulation of mesoscale properties based on grid data. By using provided header files, one can easily construct programs for simulation of various phenomena such as solidification, crystal growth, and spinodal decomposition, based on a Monte Carlo method, cellar automaton, and a phase-field method. This interface supports parallel computing by MPI, and also provides converters of output files for visualization software such as ParaView.
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.
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.
Software tool for constructing interatomic potentials based on nonlinear atomic cluster expansion. It requires the user to either prepare a fitting dataset based on pandas and ASE, or it can automatically extract data from VASP calculation results. The obtained potentials can be used for molecular dynamics simulations using LAMMPS, and it also provides the capability to calculate extrapolation grades for on-the-fly active learning.