Journal Article

PUBDB-2024-07216

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Chemically Accurate Potential Curves for H$_ 2$ Molecules Using Explicitly Correlated Qubit-ADAPT

Volkmann, H. (Corresponding author) ; Sathyanarayanan, R. ; Saenz, A. ; Jansen, K.DESY* ; Kuehn, S. (Corresponding author)DESY*

2024
[Verlag nicht ermittelbar] Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jctc.3c01281

Report No.: arXiv:2308.07259

Abstract: With the recent advances in the development ofdevices capable of performing quantum computations, a growinginterest in finding near-term applications has emerged in manyareas of science. In the era of nonfault tolerant quantum devices,algorithms that only require comparably short circuits accom-panied by high repetition rates are considered to be a promisingapproach for assisting classical machines with finding a solution oncomputationally hard problems. The ADAPT approach previouslyintroduced in Nat. Commun. 10, 3007 (2019) extends the class ofvariational quantum eigensolver algorithms with dynamicallygrowing ansä tze in order to find approximations to the groundand excited state energies of molecules. In this work, the ADAPTalgorithm has been combined with a first-quantized formulation forthe hydrogen molecule in the Born−Oppenheimer approximation, employing the explicitly correlated basis functions introduced inJ. Chem. Phys. 43, 2429 (1965). By the virtue of their explicit electronic correlation properties, it is shown in classically performedsimulations that chemical accuracy (<1.6 mHa) can be reached for ground and excited state potential curves using reasonably shortcircuits.

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Contributing Institute(s):

1. Centre f. Quantum Techno. a. Application (CQTA)

Research Program(s):

1. 611 - Fundamental Particles and Forces (POF4-611) (POF4-611)
2. QUEST - QUantum computing for Excellence in Science and Technology (101087126) (101087126)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2024

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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Linked articles:

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Preprint Volkmann, H. (Corresponding author) ; Sathyanarayanan, R. ; Saenz, A. ; Jansen, K.DESY* ; Kühn, S.DESY*
A qubit-ADAPT Implementation for H$_2$ Molecules using an Explicitly Correlated Basis
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