Publications
View AllDFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implement...
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with <i>ab initio</i> quantum mechanics calculations
Abstract Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van...
Affiliated Researchers
Institution Info
- Type
- facility
- Country
- CZ
- Publications
- 4
- Citations
- 3,003
External Links
Identifiers
- ROR
- https://ror.org/04nfjn472