44 citations · 99 across the 7 of their papers we have counts for
7 papers
A variational hybrid continuous-variable discrete-variable quantum algorithm for adiabatic nuclear dynamics
Rami Gherib, Roya Radgohar, Anastasiia Pusenkova +5
Gaussian wavepacket (GWP) methods are prevalent means of solving the nuclear time-dependent Schrodinger equation (TDSE) on classical computers. They consist of representing the nuc…
Towards Quantum Advantage in Chemistry
Scott N. Genin, Ohyun Kwon, Seyyed Mehdi Hosseini Jenab +7
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in eith…
Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes
Ilya G. Ryabinkin, Rami Gherib, Scott N. Genin
We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chem…
Thawed Gaussian wavepacket dynamics with -machine learned potentials
Rami Gherib, Ilya G. Ryabinkin, Scott N. Genin
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy s…
On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra
Rami Gherib, Scott N. Genin, Ilya G. Ryabinkin
Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid a…
On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods
Rami Gherib, Liyuan Ye, Ilya G. Ryabinkin +1
The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitud…
Why do mixed quantum-classical methods describe short-time dynamics through conical intersections so well? Analysis of geometric phase effects
Rami Gherib, Ilya G. Ryabinkin, Artur F. Izmaylov
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions…