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physics.chem-ph2026
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…
physics.chem-ph2026★ 1 cited
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Eirik F. Kjønstad, Huanchen Zhai, James Shee +2
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-s…