Recent advancements in quantum information and quantum technology have stimulated a good deal of interest in the development of quantum algorithms toward the determination of the energetics and properties of many-fermionic systems. While the variational quantum eigensolver is the most optimal algorithm in the noisy intermediate scale quantum era, it is imperative to develop compact Ansätze with low-depth quantum circuits that are physically realizable in quantum devices. Within the unitary coupled cluster framework, we develop a disentangled Ansatz construction protocol that can dynamically tailor an optimal Ansatz using the one- and two-body cluster operators and a selection of rank-two scatterers. The construction of the Ansatz may potentially be performed in parallel over multiple quantum processors through energy sorting and operator commutativity prescreening. With a significant reduction in the circuit depth toward the simulation of molecular strong correlation, our dynamic Ansatz construction protocol is shown to be highly accurate and resilient to the noisy circumstances of the near-term quantum hardware.
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3 July 2023
Research Article|
July 05 2023
Development of a compact Ansatz via operator commutativity screening: Digital quantum simulation of molecular systems
Dibyendu Mondal
;
Dibyendu Mondal
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Software, Validation, Writing – original draft)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
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Dipanjali Halder;
Dipanjali Halder
(Conceptualization, Data curation, Formal analysis, Methodology, Validation, Writing – original draft)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
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Sonaldeep Halder
;
Sonaldeep Halder
(Conceptualization, Data curation, Formal analysis, Methodology, Validation, Writing – original draft)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
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Rahul Maitra
Rahul Maitra
a)
(Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Visualization, Writing – original draft)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
2
Centre of Excellence in Quantum Information, Computing, Science and Technology, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
a)Author to whom correspondence should be addressed: rmaitra@chem.iitb.ac.in
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a)Author to whom correspondence should be addressed: rmaitra@chem.iitb.ac.in
J. Chem. Phys. 159, 014105 (2023)
Article history
Received:
April 05 2023
Accepted:
June 08 2023
Citation
Dibyendu Mondal, Dipanjali Halder, Sonaldeep Halder, Rahul Maitra; Development of a compact Ansatz via operator commutativity screening: Digital quantum simulation of molecular systems. J. Chem. Phys. 7 July 2023; 159 (1): 014105. https://doi.org/10.1063/5.0153182
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