4 papers
Quantum simulation of electronic structure via quantum fast multipole method
Dominic W. Berry, Kianna Wan, Andrew D. Baczewski +3
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space…
End-to-End Simulation of Chemical Dynamics on a Quantum Computer
Elliot C. Eklund, Arkin Tikku, Patrick Sinnott +4
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabat…
Classical Estimation of the Free Energy and Quantum Gibbs Sampling from the Markov Entropy Decomposition
Samuel O. Scalet, Angela Capel, Anirban N. Chowdhury +4
We revisit the Markov Entropy Decomposition, a classical convex relaxation algorithm introduced by Poulin and Hastings to approximate the free energy in quantum spin lattices. We i…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…