An electronic state solver distributed with GAMESS, the quantum chemical (QM) calculation software. Combining energy density analysis and Divide-and-Conquer (DC) method, accurate QM calculation with electronic correlation is solved in a short time. Highly accurate QM calculations for many-atom/nano-scale material can be solved when run on a high performance super computer.
MDACP (Molecular Dynamics code for Avogadro Challenge Project) is an efficient implementations of classical molecular dynamics (MD) method for the Lennard-Jones particle systems. MDACP Ver. 1.xx adopts flat-MPI and Ver. 2.xx adopts MPI+OpenMP hybrid parallelization.
Parsec is a DFT program package based on real space basis and norm-conserving pseudopotential.
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.
i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. This application includes a large number of sophisticated methods such as replica exchange molecular dynamics (REMD) and path integral molecular dynamics (PIMD). Inter-atomic forces can be computed by using external codes such as CP2K, Quantum ESPRESSO and LAMMPS.
An exact diagonalization package for efficiently solving quantum spin 1/2 lattice models in almost fully spin-polarized sectors. QS3 can treat such systems with quite large system sizes, over 1000 sites. It supports calculations of wavenumber-dependence of energy-dispersion and dynamical spin structure factor.
A fast molecular dynamics simulator for ferroelectrics. This simulator can execute molecular dynamics calculations quickly by dealing with dipole interaction efficiently. It can simulate the physical property of microscopic ferroelectric thin film of tens of nanometers, which is important in FeRAM(Ferroelectric Random Access Memory), controlling the shapes and effects of inactivated layers.
An application for structure prediction based on the evolutionary algorithm. From an input of the atomic position in a unit cell and possible elements at each atomic position, this application predicts the stable structure and composition from the first-principles calculation and molecular dynamics in combination with the evolutionary algorithm. This application is written in Python, and uses Quantum ESPRESSO and GULP as an external program.
An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.
An open-source program package for numerical diagonalization based on the Lanczos method, specialized for spin chains with unit spin magnitude, S=1. This package, which uses another open-source program package, TITPACK, calculates eigenenergies and eigenvectors of ground states and low-lying excited states of spin chains with finite length. By the subspace partitioning method, both memory and cpu-time requirements are considerably reduced.