13 citations · 33 across the 10 of their papers we have counts for
10 papers
Use of Cholesky decomposition in the CFOUR program package
Jürgen Gauss, Simon Blaschke, Sophia Burger +10
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding…
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…
Connection between and Extended Coupled Cluster
Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler +2
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlati…
Analytic gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
Marios-Petros Kitsaras, Johannes Tölle, Pierre-François Loos
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be acc…
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…
Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
Johannes Tölle, Marios-Petros Kitsaras, Pierre-François Loos
The Bethe-Salpeter equation (BSE) formalism, combined with the approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method f…
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…
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…
The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
Marios-Petros Kitsaras, Laura Grazioli, Stella Stopkowicz
In this paper, we report on the implementation of CC2 and CC3 in the context of molecules in finite magnetic fields. The methods are applied to the investigation of atoms and molec…
Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields
Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen +8
We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-f…