eLxr packages [ bianca ]
[ 源代码： espresso ]
软件包：quantum-espresso-data（6.7-3）
Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).
This package contains a limited set of pseudo-potentials and example files.
负责填实 quantum-espresso-data 的软件包
- quantum-espresso-data-sssp
- Standard solid-state pseudopotentials (SSSP) library