パッケージ: openmx-data (3.8.5+dfsg1-1build1)

package for nano-scale material simulations (data)

OpenMX (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.

This package contains the 2013 database of fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO), generated by ADPACK.