An application for DFTB (Density Functional Tight Binding) calculation combined with Divide-and-Conquer (DC) method. The DC-DFTB-K program enables geometry optimization and molecular dynamics simulation of large molecular systems with linear-scaling computational cost. DFTB electronic structure calculation of 1 million atom system has been demonstrated using MPI/OpenMP hybrid parallel computation on the K computer.
Provides a complete set of environments necessary for computational materials science research in the cloud. A web browser is all that is needed to start a full range of first-principles simulations, including modeling, calculation, data storage, and analysis. RSDFT is used as the engine, and the lineup will be expanded in the future. Data can be shared within a group, and structural data from other software such as GAUSSIAN and VASP can be read.
A program package for electronic state calculations based on two-component relativistic quantum chemical theories. Several schemes and algorithms, which are specialized in calculations of molecules containing heavy elements, have been implemented. Single-point energies for ground and excited states, geometry optimizations, and molecular properties are available. Furthermore, the package can perform accurate calculations for molecules including many heavy atoms such as metal clusters with practical computational cost.
Fortran codes for computing the specified k-th eigenvalue and eigenvector for generalized symmetric definite eigenvalue problems. Sylvester’s law of inertia is employed as the fundamental principle in computations, and the sparse direct linear solver (MUMPS) is used in the main routine. By inputting Hamiltonian and its overlap matrices, user can compute electron’s energy and its wave function in the specified k-th energy level.
Kω implements large-scale parallel computing of the shifted Krylov subspace method. Using Kω, dynamical correlation functions can be efficiently calculated. This application includes a mini-application for calculating dynamical correlation functions of quantum lattice models such as the Hubbard model, the Kondo model, and the Heisenberg model in combination with the quantum lattice solver of quantum many-body problems, HΦ.
Open source software for massively parallel quantum chemistry calculations. Energies and geometries of nano-sized molecules can be calculated without fragmentation. The program supports Hartree-Fock, density functional theory, and second-order Møller-Plesset perturbation theory calculations. The input format, execution method, and program structure are simple, and frequently used routines can be easily extracted.
An application for semi-empirical quantum chemistry calculation. Special emphasis is placed on molecular dynamics simulations, and is able to run efficiently on large-scale cluster computer systems using OpenMP/MPI hybrid parallelism. The code is still under development, but the source code is distributed freely under the GPL license.
Software package to implement Behler-Parinello neural network potentials. Potentials can be trained from structure-energy/ interatomic forces/stress data, and molecular dynamics calculations using LAMMPS can also be performed using learned potentials. A prediction uncertainty measure can also be calculated simultaneously.
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.