172 citations · 284 across the 7 of their papers we have counts for
7 papers
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…
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…
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…
Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S2 State: Surface Hopping with Time-Dependent Density Functional Theory
Ericka Roy Miller, Sean J. Hoehn, Abhijith Kumar +2
We simulate the photodynamics of gas-phase cyclobutanone excited to the S state using fewest switches surface hopping (FSSH) dynamics powered by time-dependent density function…
Scalable synthesis and characterization of multilayer -graphyne, new carbon crystals with a small direct bandgap
Victor G. Desyatkin, William B. Martin, Ali E. Aliev +12
-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the…
Orbital Optimization in the Active Space Decomposition Model
Inkoo Kim, Shane M. Parker, Toru Shiozaki
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-co…
Active space decomposition with multiple sites: Density matrix renormalization group algorithm
Shane M. Parker, Toru Shiozaki
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave…