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Limitations of Hartree-Fock with quantum resources
Sahil Gulania1, James Daniel Whitfield2
1Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
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.
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