74 citations · 235 across the 15 of their papers we have counts for
5 papers · 1 filter
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…