415 citations · 2.3k across the 47 of their papers we have counts for
4 papers · 1 filter
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…
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…
Exact exchange-correlation potential of effectively interacting Kohn-Sham systems
Shunsuke A. Sato, Angel Rubio
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system i…
Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics
Shunsuke A. Sato, Aaron Kelly, Angel Rubio
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed…