250 citations · 1.2k across the 80 of their papers we have counts for
6 papers · 1 filter
Role of anisotropic electronic friction in laser-driven hydrogen recombination on copper
Alexander Spears, Wojciech G. Stark, Reinhard J. Maurer
Ultrafast light-driven chemical dynamics at surfaces are governed by energy transfer from excited electrons to vibrational degrees of freedom. When this nonadiabatic energy transfe…
Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble
Uriel Zanzuri, Sharly Fleischer, Tamar Seideman +3
We study the strong-field interaction of a helical bi-chromatic pump with an anisotropic and inhomogeneous molecular system in the form of planar distribution of radially aligned m…
Real-Time Coupled Cluster Theory with Approximate Triples
Zhe Wang, Håkon Emil Kristiansen, Thomas Bondo Pedersen +1
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementa…
Revealing Local Field Effects at the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control
Margherita Buraschi, Andrew P. Horsfield, Clotilde S. Cucinotta
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of…
The Generalized Occupation-Restricted-Multiple-Active-Space Concept in Multiconfigurational Self-Consistent Field Methods
Chen Yang, Yoshihiro Watanabe, Haruyuki Nakano
A novel concept of multiconfigurational self-consistent field method, the generalized occupation-restricted-multiple-active-space (GORMAS) is presented. GORMAS wave functions are d…
Quasiparticle properties in a density functional framework
D. Van Neck, S. Verdonck, G. Bonny +2
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method ca…