Molecular Quantum Circuit Design: A Graph-Based Approach

Institute of Computer Science, University of Augsburg, Germany

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Abstract

Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits based on chemical graphs, providing a way forward in three major obstacles in quantum circuit design for molecular systems: Operator ordering, parameter initialization and initial state preparation. It allows physical interpretation of each individual component and provides an heuristic to qualitatively estimate the difficulty of preparing ground states for individual instances of molecules.

Featured image: Four stages of Molecular Quantum Circuit Design:
1. The molecular instance of interest
2. The corresponding chemical graphs
3. High-Level quantum circuit construction
4. Translated circuit assembled from standard quantum gates

https://jakobkottmann.com/posts/mol-circuits/

Popular summary

An integral part of science is the formulation of abstract concepts capable to capture the essential aspects of complex processes while remaining as simple as possible. For the construction of quantum circuits, such concepts are in high demand as most methodologies often lack simplicity and interpretability.

In Chemistry, one of the most prominent examples is the reduction of molecules to simple graphs with the atomic nuclei as vertices connected by edges representing so-called chemical bonds. In this work circuit designs based on chemical graphs are developed. This allows to construct quantum circuits that prepare electronic states of molecules, form two types of primitive elements: Orbital rotations and pair-correlators. The chemical graph is employed as a guiding heuristic to correctly arrange and initialize these building blocks.

► BibTeX data

@article{Kottmann2023molecularquantum, doi = {10.22331/q-2023-08-03-1073}, url = {https://doi.org/10.22331/q-2023-08-03-1073}, title = {Molecular {Q}uantum {C}ircuit {D}esign: {A} {G}raph-{B}ased {A}pproach}, author = {Kottmann, Jakob S.}, journal = {{Quantum}}, issn = {2521-327X}, publisher = {{Verein zur F{“{o}}rderung des Open Access Publizierens in den Quantenwissenschaften}}, volume = {7}, pages = {1073}, month = aug, year = {2023}<br /> }

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Cited by

[1] Philipp Schleich, Joseph Boen, Lukasz Cincio, Abhinav Anand, Jakob S. Kottmann, Sergei Tretiak, Pavel A. Dub, and Alán Aspuru-Guzik, “Partitioning Quantum Chemistry Simulations with Clifford Circuits”, arXiv:2303.01221, (2023).

[2] Jakob S. Kottmann and Francesco Scala, “Compact Effective Basis Generation: Insights from Interpretable Circuit Design”, arXiv:2302.10660, (2023).

The above citations are from SAO/NASA ADS (last updated successfully 2023-08-04 02:12:20). The list may be incomplete as not all publishers provide suitable and complete citation data.

On Crossref’s cited-by service no data on citing works was found (last attempt 2023-08-04 02:12:19).

This Paper is published in Quantum under the Creative Commons Attribution 4.0 International (CC BY 4.0) license. Copyright remains with the original copyright holders such as the authors or their institutions.

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Source: https://quantum-journal.org/papers/q-2023-08-03-1073/

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