We installed the following softwares on OCTOPUS with a support of RIST. Please see this page for the detail.

Software Version Summary

3.1.2 HΦ is an open source software package analyzing the quantum many-body lattice models based on the numerical exact diagonalization method. The software is capable of computing the ground state, low-excitation state, excitation spectra and thermodynamic quantities at the finite temperature of the various many-body quantum systems, such as multi-orbital Hubbard model,Heisenberg model, and Kondo lattice model.
MODYLAS 1.0.4 MODYLAS is an Open Source Software (license permission required) package for general-purpose classical molecular dynamics. The software supports various methods required for the molecular dynamics computation in nano-molecules and biomolecules including the Fast Multiple Method (FMM) of treating long-range electrostatic interactions.
NTChem 2013-10.1 NTChem is an application software package for the molecular electronic structure calculation based on the Gaussian-type basis functions. Various kinds of functionalities for quantum chemistry approaches are available to users. It is designed for high-performance quantum chemistry calculations on massively parallel computers.
OpenMX 3.8.5 OpenMX is an Open Source Software package for the first-principles calculations. Using atom-localized basis functions and pseudopotential method, the software performs the electronic state computations for a wide range of physics systems such as crystals, interfaces, solutions.
SALMON 1.2.0 SALMOM is an Open Source Software package based on first-principles calculations targeting researches related to interaction between light and materials. The software can be used for photo-excited electron dynamics and light propagation simulations based on time-dependent density functional theory using real-time and real-space grid method.
SMASH 2.2.0 SMASH is an Open Source Software package for massively parallel quantum chemical calculations. The software is capable of energy and geometry optimization calculations of the Hartree-Fock method, the DFT method and the MP2 method for nano-sized molecules without splitting or fragmenting.

Posted : June 03,2019