2018 年 17 巻 5 号 p. A21-A27
The academic-free program DCDFTBMD has been released for performing large-scale quantum chemical calculations based on divide-and-conquer density functional tight-binding (DC-DFTB) method. The DC-DFTB method achieves low computational cost with linear complexity and its massively parallel implementation enables efficient geometry optimization, vibrational frequency analysis, and molecular dynamics simulations. The present article describes DCDFTBMD in terms of download and installation details, structure of input and output, and available features together with associated keywords and options.
