74 citations · 235 across the 15 of their papers we have counts for
16 papers
Programmable Exploration of Magnetic States in Lieb-Kagome Interpolated Lattices
Alejandro Lopez-Bezanilla, Pavel A. Dub, Avadh Saxena
We investigate a hybrid modeling framework in which a quantum annealer is used to simulate magnetic interactions in molecular qubit lattices inspired by experimentally realizable s…
Quantum-Enhanced Neural Exchange-Correlation Functionals
Igor O. Sokolov, Gert-Jan Both, Art D. Bochevarov +6
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlat…
Partitioning Quantum Chemistry Simulations with Clifford Circuits
Philipp Schleich, Joseph Boen, Lukasz Cincio +5
Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry…
Quantum simulation of molecular response properties
Ashutosh Kumar, Ayush Asthana, Vibin Abraham +6
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic cor…
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Ayush Asthana, Ashutosh Kumar, Vibin Abraham +8
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate…
Quantum Davidson Algorithm for Excited States
Nikolay V. Tkachenko, Lukasz Cincio, Alexander I. Boldyrev +3
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing q…
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
Ashutosh Kumar, Ayush Asthana, Conner Masteran +5
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that r…
QUBO-based density matrix electronic structure method
Christian F. A. Negre, Alejandro Lopez-Bezanilla, Yu Zhang +4
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although…
Molecular Dynamics on Quantum Annealers
Igor Gayday, Dmitri Babikov, Alexander Teplukhin +5
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential…
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
Dewi Yokelson, Nikolay V. Tkachenko, Robert Robey +2
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU a…
Adaptive shot allocation for fast convergence in variational quantum algorithms
Andi Gu, Angus Lowe, Pavel A. Dub +2
Variational Quantum Algorithms (VQAs) are a promising approach for practical applications like chemistry and materials science on near-term quantum computers as they typically redu…
Computing molecular excited states on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski +6
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algo…
Variational Quantum Eigensolver with Reduced Circuit Complexity
Yu Zhang, Lukasz Cincio, Christian F. A. Negre +6
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (N…
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
Susan M. Mniszewski, Pavel A. Dub, Sergei Tretiak +3
Calculating the ground state energy of a molecule efficiently is of great interest in quantum chemistry. The exact numerical solution of the electronic Schrodinger equation remains…
Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in VQE
Nikolay V. Tkachenko, James Sud, Yu Zhang +6
The Variational Quantum Eigensolver (VQE) is a method of choice to solve the electronic structure problem for molecules on near-term gate-based quantum computers. However, the circ…
Electronic structure with direct diagonalization on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Sergei Tretiak +1
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be ye…