An open-source application for simulation of low-dimensional interacting electron models based on density-matrix renormalization group (DMRG). For effective models of one-dimensional quantum systems and impurity systems, this application can treat not only physical quantities of ground states but also time evolution and finite-temperature physical quantities. The program is coded in C++, and can be called from MATLAB scripts.
A sparse-modeling tool for computing the spectral function from the imaginary-time Green function. It removes statistical errors in quantum Monte Carlo data, and performs a stable analytical continuation. The obtained spectral function fulfills the non-negativity and the sum rule. The computation is fast and free from tuning parameters.
QMAS is an ab-initio electronic-structure computational code package based on the projector augmented-wave (PAW) with a plane wave basis set. It computes electronic states and various physical properties efficiently with high precision for a wide range of physical systems. It provides geometry optimization, electronic states in a static magnetic field, permittivity distribution at the atomic-scale, energy and stress distribution, positron annihilation parameters, and so forth.
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.
3D drawing software for molecules and crystals. QtDraw supports drawings of 3D objects such as atomic orbitals, polygons and spline curves. By installing MultiPie, users can draw the above objects with the help of symmetry operations and irreducible representations. These functionalities can be called by Python code.
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.
Libxc is an library for exchange-correlation functions in the density functional theory. This has been developed for the purpose that well-tested exchange-correlation functions can be easily used in any DFT codes. In Libxc, users can find several types of exchange-correlation functions: LDA, GGA, hybrid-GGA, and meta-GGA.
An application for calculating thermal transport properties based on the phonon Boltzman equation. This application has its own database for phonon properties of materials, and can utilize it for evaluating heat conductivity and specific heat of crystals, alloys, and heterostructures combining them. Phonon-energy resolved contribution to heat conductivity and specific heat can also be calculated. This application also supports calculation of time-dependent response and steady state analysis.
An open-access database of crystal structures. This database includes structural data of organic, inorganic, metal-organic compounds and minerals. At the end of 2017, this database contains about 400,000 entries. Three-dimensional structures of crystals can be viewed by GUI on the web.