Activity Report 2017…Read More
Large-scale device-material research by massively parallel electronic structure calculation and data science
Activity Report 2017…Read More
Coarse grained MD simulation for fracture and reinforcement of polymer materials
Activity Report 2017…Read More
First-principles calculations of magnetic ultrathin films on surfaces
Activity Report 2017…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
Workshop for BerkeleyGW (2018)
https://sites.google.com/site/berkeleygw2018/about…Read More
Papers using Bader Charge Analysis
W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: C…Read More
Publications using almaBTE
http://www.almabte.eu/index.php/publications/…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