An Implicit Solvent Model for SCC-DFTB with Charge-Dependent Radii

SCC-DFTB Parametrization for Boron and Boranes.

We present the results of our recent parametrization of the boron-boron and boron-hydrogen interactions for the self-consistent charge density-functional-based tight-binding (SCC-DFTB) method. To evaluate the performance, we compare SCC-DFTB to full density functional theory (DFT) and wave-function-based semiempirical methods (AM1 and MNDO). Since the advantages of SCC-DFTB emerge especially fo...

VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions.

To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biologica...

Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons.

In this work, we derive and test a new automatized strategy to construct repulsive potentials for the self-consistent charge density functional tight-binding (SCC-DFTB) method. This approach allows one to explore the parameter space in a systematic fashion in order to find optimal solutions. We find that due to the limited flexibility of the SCC-DFTB electronic part, not all properties can be o...

SCC-DFTB simulations of ceria surfaces and nanoparticles

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO...