29 citations · 105 across the 19 of their papers we have counts for
9 papers · 1 filter
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…
Open-shell frozen natural orbital approach for quantum eigensolvers
Angela F. Harper, Xiaobing Liu, Scott N. Genin +1
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree…
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…
Quantum chemistry on quantum annealers
Scott N. Genin, Ilya G. Ryabinkin, Artur F. Izmaylov
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter de…
Relation between fermionic and qubit mean fields in the electronic structure problem
Ilya G. Ryabinkin, Scott N. Genin, Artur F. Izmaylov
For quantum computing applications, the electronic Hamiltonian for the electronic structure problem needs to be unitarily transformed to a qubit form. We found that mean-field proc…
Constrained variational quantum eigensolver: Quantum computer search engine in the Fock space
Ilya G. Ryabinkin, Scott N. Genin, Artur F. Izmaylov
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. Ho…