6 citations · 6 across the 9 of their papers we have counts for
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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…
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…
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…
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…