ΔSCF-DFT and MolPDOS in CASTEP
Reinhard J. Maurer and Karsten Reuter, 2016
This module in CASTEP enables to calculate approximate excited states in molecules and materials. It furthermore enables to calculate Molecular Orbital projected Density-of-States (MolPDOS).
This module is implemented in currently implemented in a local CASTEP 6.0.1 version at the Technical University Munich (TUM) that enables to calculate approximate excited states in molecules and materials. It also enables to apply penalty potentials a la +U to correct molecule/surface level alignment (DFT+U(MO)). It furthermore enables to calculate Molecular Orbital projected Density-of-States (MolPDOS)
The code is written in FORTRAN90 and is currently available upon request for CASTEP license holders.
- Doctoral Thesis, “First-Principles Description of the Isomerization Dynamics of Surface-Adsorbed Molecular Switches“, Reinhard J. Maurer, Technische Universität München, 2014
- Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)
- Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching
- Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)