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physics.chem-ph2021
Conditional wavefunction theory: a unified treatment of molecular structure and nonadiabatic dynamics
Guillermo Albareda, Kevin Lively, Shunsuke A. Sato +2
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion sy…
physics.chem-ph2021★ 18 cited
Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
Kevin Lively, Guillermo Albareda, Shunsuke A. Sato +2
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multipl…