1 citations · 1 across the 1 of their papers we have counts for
6 papers · 1 filter
Exploitation of complex Abelian point groups in quantum-chemical calculations
Marios-Petros Kitsaras, Stella Stopkowicz
Quantum-chemical calculations often make use of point-group theory to exploit molecular symmetry, resulting in a reduction of the computational cost and in insights into the electr…
Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields
Laura Grazioli, Marios-Petros Kitsaras, Stella Stopkowicz
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelia…
Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields
Marios-Petros Kitsaras, Florian Hampe, Lena Reimund +1
In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP) and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for at…
Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
Sophia Burger, Stella Stopkowicz, Jürgen Gauss
The computation of magnetizability tensors using gauge-including atomic orbitals is discussed in the context of Cholesky decomposition for the two-electron repulsion integrals with…
Finite-Field Cholesky Decomposed Coupled-Cluster Techniques (ff-CD-CC): Theory and Application to Pressure Broadening of Mg by a He Atmosphere and a Strong Magnetic Field
Simon Blaschke, Marios-Petros Kitsaras, Stella Stopkowicz
For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite mag…
Diagrams and symmetry in polaritonic coupled cluster theory
Laurenz Monzel, Stella Stopkowicz
We present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our…