3 papers
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-ph2024
Attosecond Probing of Coherent Vibrational Dynamics in CBr
Jen-Hao Ou, Diptarka Hait, Patrick Rupprecht +3
A coherent vibrational wavepacket is launched and manipulated in the symmetric stretch (a) mode of CBr, by impulsive stimulated Raman scattering from non-resonant 400 nm la…
physics.chem-ph2024
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…