2 papers
physics.chem-ph2026
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…
physics.chem-ph2025
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
Michal Repisky, Stanislav Komorovsky, Lukas Konecny +9
Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorpo…