Concept

Calculation in kind

Publications associées (23)

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...

2012

Local control theory in trajectory-based nonadiabatic dynamics

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli et al. [Phys. Rev. A 81, 052508 (2010)] by calculating on-the-fly p ...

2011

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

Alfredo Pasquarello, Hannu-Pekka Komsa

The accuracy of nonscreened and screened hybrid functionals for the calculation of defect levels within the band gap is assessed for the As antisite in GaAs, the nature of which is well characterized experimentally. A set of functionals differing by the fr ...

2011