Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
We assess the performance of different dispersion models for several popular density
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
Structure and stability of molecular crystals with many-body dispersion-inclusive density functional tight binding
Accurate prediction of structure and stability of molecular crystals is crucial in materials
science and requires reliable modeling of long-range dispersion interactions. Semiempirical …
science and requires reliable modeling of long-range dispersion interactions. Semiempirical …
A soft damping function for dispersion corrections with less overfitting
The use of damping functions in empirical dispersion correction schemes is common and
widespread. These damping functions contain scaling and damping parameters, and they …
widespread. These damping functions contain scaling and damping parameters, and they …
Towards Realistic Correlated Electronic Dynamics: New Developments in the Modeling of Harmonic Bath Models and Many Body Dispersion Interactions
T Markovich - 2017 - search.proquest.com
Towards Realistic Correlated Electronic Dynamics: New Developments in the Modeling of
Harmonic Bath Models and Many Body Dispers Page 1 Towards Realistic Correlated …
Harmonic Bath Models and Many Body Dispers Page 1 Towards Realistic Correlated …