Limitations of Hartree-Fock with quantum resources
Abstract
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the Hartree-Fock method, central to many other numerical approaches, is a natural target for quantum enhanced algorithms. While quantum computers and quantum simulation offer many prospects for the future of modern chemistry, the non-deterministic polynomial-complete Hartree-Fock problem is not a likely candidate. We highlight this fact from a number of perspectives including computational complexity, practical examples, and the full characterization of energy landscapes for simple systems.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- January 2021
- DOI:
- 10.1063/5.0018415
- arXiv:
- arXiv:2007.09806
- Bibcode:
- 2021JChPh.154d4112G
- Keywords:
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- Physics - Computational Physics;
- Physics - Chemical Physics;
- Quantum Physics
- E-Print:
- doi:10.1063/5.0018415