Towards quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states
Quantum Physics
2020-07-14 v1 Computational Physics
Abstract
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.
Keywords
Cite
@article{arxiv.2007.06185,
title = {Towards quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states},
author = {Nicholas P. Bauman and Hongbin Liu and Eric J. Bylaska and S. Krishnamoorthy and Guang Hao Low and Christopher E. Granade and N. Wiebe and Nathan A. Baker and B. Peng and M. Roetteler and M. Troyer and K. Kowalski},
journal= {arXiv preprint arXiv:2007.06185},
year = {2020}
}