3 papers
physics.chem-ph2026
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
physics.chem-ph2024
Numerically Stable Resonating Hartree-Fock
Ericka Roy Miller, Shane M. Parker
The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES met…
physics.chem-ph2024
Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
Zehao Zhou, Shane M. Parker
Eigenvalue problems and linear systems of equations involving large symmetric matrices are commonly solved in quantum chemistry using Krylov space methods, such as the Davidson alg…