3 papers
quant-ph2026
Quantum Resource Assay for the Grid-Based Simulation of the Photodynamics of Pyrazine
Xiaoning Feng, Hans Hon Sang Chan, David P. Tew
We establish and analyse the performance and resource requirements of an end-to-end fault-tolerant quantum algorithm for computing the absorption spectrum and population dynamics o…
quant-ph2026
Improved Grid-Based Simulation of Coulombic Dynamics
Xiaoning Feng, Hans Hon Sang Chan, David P. Tew
Accurate time-dependent quantum dynamics of Coulombic systems on grid-based representations remains computationally demanding due to the singularity of the Coulomb potential, which…
physics.chem-ph2025
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
K. Panchagnula, D. Graf, K. R. Bryenton +3
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric do…