39 citations · 44 across the 6 of their papers we have counts for
6 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…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Non adiabatic dynamics of photoexcited cyclobutanone: predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations
Patricia Vindel-Zandbergen, Jesús González-Vázquez
For years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and…
Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics
Evaristo Villaseco Arribas, Patricia Vindel-Zandbergen, Saswata Roy +1
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dy…
Siegel zeros, twin primes, Goldbach's conjecture, and primes in short intervals
Kaisa Matomäki, Jori Merikoski
We study the distribution of prime numbers under the unlikely assumption that Siegel zeros exist. In particular we prove for \[ \sum_{n \leq X} Λ(n) Λ(\pm n+h) \] an asymptotic for…
A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics
Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha +3
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculatio…