3 papers
quant-ph2026
Learning to Prepare Molecular Ground States with Transformer Models
Alex Koziell-Pipe, Jasmine Brewer, Jem Guhit +14
Quantum state preparation is a key component of many quantum algorithms. Performing this step efficiently is essential for realizing practical quantum advantage in quantum chemistr…
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…
physics.chem-ph2024
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C
K. Panchagnula, D. Graf, E. R. Johnson +1
We investigate the endofullerene system Ne@C, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compa…