From the 2 of 5 linked papers with an AI index.
5 papers
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
Shuo Sun, Richard M. Milbradt, Stefan Knecht +2
The paper introduces Tree Tensor Networks for calculating molecular vibrational spectra, testing various tree architectures and eigensolvers on high‑dimensional oscillator models a…
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 PavoÅ¡eviÄ +4
The paper introduces a semi‑automated workflow that combines atomic orbital projections with orbital entropy analysis to select balanced active spaces for multi‑reference quantum c…
The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach
Fabian Langkabel, Stefan Knecht, Jakob S. Kottmann
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly…
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…
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…