18 citations · 36 across the 8 of their papers we have counts for
8 papers
Latent unified smooth Hamiltonians for excited state chemistry
David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2
We describe a neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems. By indirectly learning a lat…
Spectroscopic photorelaxation signatures in pyrazine from nonadiabatic dynamics simulations with coupled cluster theory
Sara Angelico, Eirik F. Kjønstad, Yi-Ping Chang +3
Despite extensive theoretical and experimental efforts, the mechanisms underlying the ultrafast relaxation of pyrazine after photoexcitation remain challenging to disentangle. Rece…
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…
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
O. Jonathan Fajen, Joseph E. Kelly, Edward G. Hohenstein +1
Coupled cluster with singles, doubles and perturbative triples (CCSD(T)) often provides ground state correlation energies within "chemical accuracy," but suffers from high computat…
Shadow excited state molecular dynamics with the \DeltaSCF method
O. Jonathan Fajen, Oscar Grånäs, Todd J. Martínez +1
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of \DeltaSC…
Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
Yuanheng Wang, Diptarka Hait, K. Grace Johnson +4
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kerne…
Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory
Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul +6
The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate over the past three decades. Today, it is widely believed that its ultrafast exc…
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
Diptarka Hait, Dean Lahana, O. Jonathan Fajen +6
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of cur…