物質科学シミュレーションのポータルサイト

1. Introduction This review explains the band diagram, density of states and thermal conductivity of Si phonon…続きを読む

1. Introduction Phonopy is a post-processing program for extracting phonon properties in combination with firs…続きを読む

Introduction Here we write a review of LOBSTER’s test calculations. How to install and compile LOBSTER c…続きを読む

Introduction Here, I explain how we can build a material surface model (slab model) by ASE(Atomic Simulation E…続きを読む

1. Introduction Various quantum computer simulators are featured on MateriApps. This review describes how to i…続きを読む

Introduction Here, I write a review of test calculation of Psi4. Official tutorials can be found the following…続きを読む

Introduction Avogadro is a versatile molecular modeling and visualization tool. Windows, MacOS, and Linux bina…続きを読む

1. Introduction The molecular dynamics software LAMMPS can be used to handle soft matter problems. In particul…続きを読む

Abstract OpenMX is a free software for first-principles electronic structure calculations. It is preinstalled …続きを読む

1. Introduction This review explains how to install Quantum ESPRESSO on macOS (Sonoma) using Homebrew and the …続きを読む