98 citations · 284 across the 7 of their papers we have counts for
7 papers
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Kevin Focke, Matteo De Santis, Mario Wolter +5
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchang…
Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh +5
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructur…
Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Loïc Halbert, Marta Lopez Vidal, Avijit Shee +2
We report an implementation of the core-valence separation approach to the 4-component relativistic Hamiltonian based equation-of-motion coupled-cluster with singles and doubles th…
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob +4
Frozen Density Embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on the electron dynamics in molecular systems. The extension of the gene…
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory
Yassine Bouchafra, Avijit Shee, Florent Real +2
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X, X = F-At) in water. This approach is based on ele…
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
Avijit Shee, Trond Saue, Lucas Visscher +1
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calcul…
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework
Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes
We report an implementation of the nuclear magnetic resonance (NMR) shielding (), isotope-independent indirect spin-spin coupling () and the magnetizability () tensors in…