acetonitrile 1eigensolver algorithms 1molecular quantum dynamics 1tensor networks 1vibrational spectra 1
From the 1 of 2 papers with an AI index.
2 papers
physics.chem-ph2026
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…
physics.chem-ph2026
Four-component relativistic calculations in a multiwavelet basis with improved convergence
Jacopo Masotti, Roberto Di Remigio Eikås, Christian Tantardini +1
We revive an approach to solve the Dirac equation originally proposed by Kutzelnigg which makes use of the squared Dirac operator . This approach holds the…