6 citations · 6 across the 9 of their papers we have counts for
9 papers
Biquaternion Algebra with Bilinear Multiplication: A General, Elegant, and Computationally Advantageous Framework for Relativistic Electronic Structure Calculations on CPUs and GPUs
Sylvia Kaviraj, Stanislav Komorovsky, Trond Saue +1
Quaternion algebra provides a natural representation of time-reversal-symmetric matrix structures in relativistic electronic-structure theory, whereas complementary time-reversal-a…
Report on the second Toulouse Tensor Workshop
Jan Brandejs, Trond Saue, Andre Severo Pereira Gomes +2
This report documents the program of the second Toulouse Tensor Workshop which took place at the University of Toulouse on September 17-19, 2025, and summarizes the main points of…
The nuclear electric quadrupole moment of Sr from highly accurate molecular relativistic calculations
Gabriele Fabbro, Jan Brandejs, Trond Saue
The nuclear electric quadrupole moment (NQM) of Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504…
Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set
Ryan Benazzouk, Maen Salman, Trond Saue
This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear contribution to the vacuum polarization density, c…
Does chemistry need more physics ?
Trond Saue
In this mini-review I look into the physics underlying the theory of electronic structure of atoms and molecules. Quantum mechanics is needed to understand the structure of the per…
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory
Gabriele Fabbro, Jan Brandejs, Trond Saue
This work presents the automatic generation of analytic first derivatives of the energy for general coupled-cluster models using the \text{tenpi} toolchain. We report the first imp…
Gaussian basis set approach to one-loop self-energy
Dávid Ferenc, Maen Salman, Trond Saue
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motiva…
Beyond the Dailey-Townes model: chemical information from the electric field gradient
G. Fabbro, J. Pototschnig, T. Saue
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion.…
Generating coupled cluster code for modern distributed memory tensor software
Jan Brandejs, Johann Pototschnig, Trond Saue
Using GPU-based HPC platforms efficiently for coupled cluster computations is a challenge due to heterogeneous hardware structures. The constant need to adapt software to these str…