Pomerol is an app for calculation one- and two-body Green’s function at finite temperatures for the Hubbard-type model based on the full exact diagonalization. Pomerol is written in C++ and supports the hybrid parallelization (MPI+openMP).
ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems. Users can perform a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT).
CIF2Cell is a tool to generate a crystal structure part of an input file of first-principles calculation software from crystal structure data file in CIF format. It supports various first-principles calculation codes such as ABINIT, Quantum Espresso, and VASP.
A graphical user interface (GUI) program for pre- and post-processing for the DFT package SIESTA. It allows visualizing band structures and density of states obtained by SIESTA and editing atom configurations. Structure data can also be output in input file formats compatible with other DFT packages such as VASP, CRYSTAL, and Quantum ESPRESSO.
PARATEC is a parallel DFT program package based on plane-wave basis and norm-conserving pseudopotential.
xTAPP is a first-principles plane-wave pseudo-potential code. It computes band structure and electronic states with high precision for a wide range of materials including metals, oxide surfaces, solid interfaces, and so forth. It has support tools and visualization of output and input, is available as a massively parallel computer using OpenMP, MPI, and GPGPU.
Advance / PHASE is software for first-principles calculation based on the density functional theory by using plane-wave basis and pseudopotentials. Since the electronic state is obtained based on quantum mechanics, highly accurate results can be obtained. It can be expected not only to analyze existing materials but also to design various metals, insulators, semiconductors, magnetic materials, dielectric materials, piezoelectric materials, and various other new materials.
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.