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60 papers · 1 filter
Hydrogen Bonds in Excited State Proton Transfer
D. A. Horke, H. M. Watts, A. D. Smith +6
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromopho…
Ab-Initio Surface Hopping and Multiphoton Ionisation Study of the Photodissociation Dynamics of CS
Darren Bellshaw, Daniel A. Horke, Adam D. Smith +8
New ab-initio surface hopping simulations of the excited state dynamics of CS including spin-orbit coupling are compared to new experimental measurements using a multiphoton io…
Dynamical Negative Differential Resistance in Antiferromagnetically Coupled Few-Atom Spin-Chains
Steffen Rolf-Pissarczyk, Shichao Yan, Luigi Malavolti +3
We present the appearance of negative differential resistance (NDR) in spin-dependent electron transport through a few-atom spin-chain. A chain of three antiferromagnetically coupl…
Ultrafast modification of Hubbard in a strongly correlated material: ab initio high-harmonic generation in NiO
Nicolas Tancogne-Dejean, Michael A. Sentef, Angel Rubio
Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical prop…
Structure of the first order Reduced Density Matrix in three electron systems: A Generalized Pauli Constraints assisted study
Iris Theophilou, Nektarios Lathiotakis, Nicole Helbig
We investigate the structure of the one-body Reduced Density Matrix (1RDM) of three electron systems, i.e. doublet and quadruplet spin configurations, corresponding to the smallest…
Self-consistent DFT+U method for real-space time-dependent density functional theory calculations
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Angel Rubio
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parall…