29 citations · 105 across the 19 of their papers we have counts for
19 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…
Parallel iQCC Enables 200 Qubit Scale Quantum Chemistry on Accelerated Computing Platforms Surpassing Classical Benchmarks in Ruthenium Catalysts
Seyyed Mehdi Hosseini Jenab, Brandon Henderson, Scott N. Genin
We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian --…
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…
Optimization of the Qubit Coupled Cluster Ansatz on classical computers
Ilya G. Ryabinkin, Seyyed Mehdi Hosseini Jenab, Scott N. Genin
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardw…
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…
Sparse Simulation of VQE Circuits
Damian S. Steiger, Thomas Häner, Scott N. Genin +1
The Variational Quantum Eigensolver (VQE) is a promising algorithm for future Noisy Intermediate-Scale Quantum (NISQ) devices to simulate chemical systems. In this paper, we consid…
Efficient construction of involutory linear combinations of anti-commuting Pauli generators for large-scale iterative qubit coupled cluster calculations
Ilya G. Ryabinkin, Andrew J. Jena, Scott N. Genin
We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are compo…
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…
Estimating Phosphorescent Emission Energies in Ir(III) Complexes using Large-Scale Quantum Computing Simulations
Scott N. Genin, Ilya G. Ryabinkin, Nathan R. Paisley +3
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed tha…
A posteriori corrections to the Iterative Qubit Coupled Cluster method to minimize the use of quantum resources in large-scale calculations
Ilya G. Ryabinkin, Artur F. Izmaylov, Scott N. Genin
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use a…
Pauli Partitioning with Respect to Gate Sets
Andrew Jena, Scott Genin, Michele Mosca
Measuring the expectation value of Pauli operators on prepared quantum states is a fundamental task in a multitude of quantum algorithms. Simultaneously measuring sets of operators…
Iterative Qubit Coupled Cluster approach with efficient screening of generators
Ilya G. Ryabinkin, Robert A. Lang, Scott N. Genin +1
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground ele…
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…
Symmetry adaptation in quantum chemistry calculations on a quantum computer
Ilya G. Ryabinkin, Scott N. Genin
Quantum chemistry calculations on a quantum computer frequently suffer from symmetry breaking: the situation when a state of assumed spin and number of electrons is contaminated wi…
Qubit coupled-cluster method: A systematic approach to quantum chemistry on a quantum computer
Ilya G. Ryabinkin, Tzu-Ching Yen, Scott N. Genin +1
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation an…
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…