11 citations · 23 across the 10 of their papers we have counts for
4 papers · 1 filter
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
Shuo Sun, Richard M. Milbradt, Stefan Knecht +2
We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We…
AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applications
Fabio Tarocco, Pi A. B. Haase, Fabijan Pavošević +4
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise,…
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
Phillip W. K. Jensen, Gustav Stausbøll Hedemark, Karl Michael Ziems +6
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we com…