基本情報
Last Update:2021/03/05
公式サイト
ライセンス
GNU Lesser General Public License
| 利用環境 | Need to compile on Linux |
|---|---|
| 関連キーワード |
DFTB+
An application for quantum chemical calculation based on DFTB (Density Functional based Tight Binding). This application performs structure
optimization and molecular dynamics by the DFTB force field as well as ordinary energy calculation, and implements parallel computing by OpenMP. A tool for visualization of molecular orbitals and an extended versions supporting MPI parallel computation or electron transport calculation by the nonequilibrium Green’s function method are also
available.