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Quantum Chemistry Quantum Simulation

Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems

arXiv
Authors: Michele Ceotto, Giovanni Di Liberto, Riccardo Conte

Year

2017

Paper ID

44720

Status

Preprint

Abstract Read

~2 min

Abstract Words

94

Citations

N/A

Abstract

A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene - three molecules of increasing dimensionality for which benchmark quantum results are available - and then applied to C60, a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.

Why This Paper Matters

  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
  • It adds a 2017 reference point for readers tracking recent quantum research.
  • A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1707.02724 [2] arXiv https://arxiv.org/abs/1707.02724 [3] Publisher https://arxiv.org/abs/1707.02724

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