物質科学シミュレーションのポータルサイト

• Windows 7 or later (64bit)
• RedHat Linux 6 or later (64bit)

AdvanceSoft Corporation

metals, insulators, semiconductors, magnetic materials, dielectric materials, piezoelectric materials, half metal organic material, organic semiconductors, strongly correlated electron systems, low-dimensional nanomaterials

electronic state, stable structure of atom, lattice constant, elastic propetries, band structures, density of states, diffusion coefficient by first-principles MD, electron’s spin polarization, magnetic anisotropy by spin-orbit interaction, dielectric function (electron or lattice systems), nonlinear susceptibility, X-ray photoelectron spectroscopy, EELS (Electron energy-loss spectroscopy), stress tensor, work function, piezoelectric constant, STM/AFM images

DFT, pseudopotential method, planewave basis, first principles MD (NVE, NVT), hybrid functional, DFT+U, van der Waals correction, exact exchange functional (EXX-OEP), Nudged Elastic Band (NEB) method, metadynamics method, Effective Screening Medium (ESM) method, constant-μ method, 3D-RISM-SCF method

• Parallel computing by MPI and OpenMP is supported.
• Parallel computation using Xeon-Phi is also supported.
• High-speed operating performance has been checked on FOCUS supercomputer.

• BoltzTraP2
• Wannier90

• Density functional method
• Plane wave basis
• Pseudopotential method

https://www.advancesoft.jp/products/nano/advance-phase/advancephase_articles/

• Software to make pseudo potentials Advance/CIAO is preinstalled
• BoltzTraP
• Wannier90