Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators.

@article{Saha2021MappingQC,
  title={Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators.},
  author={Debadrita Saha and Srinivasan S. Iyengar and Philip Richerme and Jeremy M. Smith and Amr Sabry},
  journal={Journal of chemical theory and computation},
  year={2021}
}
The accurate computational determination of chemical, materials, biological, and atmospheric properties has a critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of quantum mechanical methods. The complexity of quantum chemical studies arises from the steep algebraic scaling of electron correlation methods and the exponential scaling in studying nuclear dynamics and molecular flexibility. To date, efforts to apply quantum… Expand

References

SHOWING 1-10 OF 100 REFERENCES
Iterated real-time path integral evaluation using a distributed approximating functional propagator and average-case complexity integration.
TLDR
The distributed approximating functional-path integral is formulated as an iterated sequence of {ital d}-dimensional integrals, based on deterministic ``low discrepancy sequences,`` as opposed to products of one-dimensional quadratures or basis functions. Expand
Analog quantum simulation of chemical dynamics
TLDR
It is shown that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations and will enable classically intractable chemical dynamics simulations in the near term. Expand
Using quantum annealers to calculate ground state properties of molecules.
TLDR
Two different methods for finding the ground state of molecular Hamiltonians using Ising model-based quantum annealers are reviewed and it is found that they are still outperformed by modern classical algorithms and that the scaling of the resource requirements remains a challenge. Expand
Correlation-informed permutation of qubits for reducing ansatz depth in vqe
  • (2020), arXiv:2009.04996.
  • 2020
Correlation-informed permutation of qubits for reducing ansatz depth in vqe
  • 2020
Ground-state energy estimation of the water molecule on a trapped ion quantum computer. npj Quantum Inf
  • 2020
Hardware efficient quantum algorithms for vibrational structure calculations
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonicExpand
Hartree-Fock on a superconducting qubit quantum computer
TLDR
Several quantum simulations of chemistry with up to one dozen qubits are performed, including modeling the isomerization mechanism of diazene, and error-mitigation strategies based on N-representability that dramatically improve the effective fidelity of the experiments are demonstrated. Expand
Quantum algorithm for simulating molecular vibrational excitations.
TLDR
A quantum algorithm for simulating molecular vibrational excitations during vibronic transitions is introduced and the effect of such excitations on selective bond dissociation in pyrrole and butane during photochemical and mechanochemical vibronic transition is investigated. Expand
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer.
TLDR
This work investigates the effect of such a transformed Hamiltonian on the accuracy and computational cost of quantum simulations by focusing on a widely used solver for the Schrödinger equation, namely the variational quantum eigensolver method, based on the unitary coupled cluster with singles and doubles. Expand
...
1
2
3
4
5
...