71 citations · 297 across the 18 of their papers we have counts for
19 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…
Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
Lukas Konecny, Muhammed A. Dada, Daniel R. Nascimento +1
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full f…
Efficient Boys function evaluation using minimax approximation
Rasmus Vikhamar-Sandberg, Michal Repisky
We present an algorithm for efficient evaluation of Boys functions tailored to modern computing architectures, in particular graphical processing uni…
Linear-Response Quantum-Electrodynamical Density Functional Theory Based on Two-Component X2C Hamiltonians
Lukas Konecny, Valeriia P. Kosheleva, Michael Ruggenthaler +2
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as t…
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…
Light-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek +3
Chiral systems exhibit unique properties traditionally linked to their asymmetric spatial arrangement. Recently, multiple laser pulses were shown to induce purely electronic chiral…