Experience of OpenMX simulations on MateriApps LIVE!（2019.7.11）
I introduce how to use OpenMX3.8 on MateriApps LIVE!. Preparation： See Wiki of MaterApps LIVE! for details on …Read More
Experience of xTAPP simulations on MateriApps LIVE!（2019.7.11）
I performed DFT simulations by using xTAPP(170619-3) on MateriApps LIVE!. Preparation: See Wiki of MaterApps L…Read More
Example of ALPS: Application of DMRG to the Heisenberg model
Introduction ALPS is a numerical simulation library where numerical methods are implemented such as density ma…Read More
To calculate excitation spectrum by exact diagonalization program package HΦ
Introduction For quantum spin systems, whether the software package can or cannot calculate the dynamical stru…Read More
Tutorial of materials informatics using MateriApps LIVE! and scikit-learn
Materials for tutorial of materials informatics with scikit-learn is being developed by Dr. H. Kino at NIMS. •…Read More
Creating a surface slab model using VESTA
Most first-principles codes rely on the use of the periodic boundary condition. This goes well with bulk cryst…Read More
Bayesian optimization using MateriApps LIVE! and COMBO
In this document, we explain how to install a Bayesian optimization library in Python to MateriApps LIVE! and …Read More
Creating a supercell model using VESTA
Preparing an atomistic model is the first and perhaps the most important step in using first-principles simula…Read More
Drawing cd-Si band structure using VASP and pymatgen
Band structure calculations using VASP involve the following steps: Obtain a self-consistent electron density …Read More