A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers
- We develop computationally affordable and encoding independent gradient evaluation procedures for unitary coupled-cluster type operators, applicable on quantum computers. We show that, within our framework, the gradient of an expectation value with respect to a parameterized n-fold fermionic excitation can be evaluated by four expectation values of similar form and size, whereas most standard approaches, based on the direct application of the parameter-shift-rule, come with an associated cost of O(2 2n) expectation values. For real wavefunctions, this cost can be further reduced to two expectation values. Our strategies are implemented within the open-source package Tequila and allow blackboard style construction of differentiable objective functions. We illustrate initial applications through extended adaptive approaches for electronic ground and excited states.
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| Author: | Jakob S. KottmannORCiDGND, Abhinav Anand, Alán Aspuru-Guzik |
|---|---|
| URN: | urn:nbn:de:bvb:384-opus4-1019068 |
| Frontdoor URL | https://opus.bibliothek.uni-augsburg.de/opus4/101906 |
| ISSN: | 2041-6520OPAC |
| ISSN: | 2041-6539OPAC |
| Parent Title (English): | Chemical Science |
| Publisher: | Royal Society of Chemistry (RSC) |
| Place of publication: | London |
| Type: | Article |
| Language: | English |
| Year of first Publication: | 2021 |
| Publishing Institution: | Universität Augsburg |
| Release Date: | 2023/02/14 |
| Tag: | General Chemistry |
| Volume: | 12 |
| Issue: | 10 |
| First Page: | 3497 |
| Last Page: | 3508 |
| DOI: | https://doi.org/10.1039/d0sc06627c |
| Institutes: | Fakultät für Angewandte Informatik |
| Fakultät für Angewandte Informatik / Institut für Informatik | |
| Fakultät für Angewandte Informatik / Institut für Informatik / Professur für Quantenalgorithmik | |
| Dewey Decimal Classification: | 0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik |
| Licence (German): |  Sonstige Open-Access-Lizenz |
