17 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
4 papers · 1 filter
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 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…
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…