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A general framework for active space embedding methods: applications in quantum computing

Stefano Battaglia1*, Max Rossmannek2,1, Vladimir V. Rybkin1,3, Ivano Tavernelli2, Juerg Hutter1*

1 Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland

2 IBM Quantum, IBM Research – Zurich, CH-8803 Rüschlikon, Switzerland

3 Now at: HQS Quantum Simulations GmbH, Rintheimer Strasse 23, DE-76131 Karlsruhe, Germany

* Corresponding authors emails: stefano.battaglia@chem.uzh.ch, hutter@chem.uzh.ch
DOI10.24435/materialscloud:47-6g [version v1]

Publication date: Apr 26, 2024

How to cite this record

Stefano Battaglia, Max Rossmannek, Vladimir V. Rybkin, Ivano Tavernelli, Juerg Hutter, A general framework for active space embedding methods: applications in quantum computing, Materials Cloud Archive 2024.66 (2024), https://doi.org/10.24435/materialscloud:47-6g


We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding calculations based on an orbital space separation of the fragment and environment degrees of freedom. We show its potential by presenting a specific implementation of periodic range-separated DFT coupled to a quantum circuit ansatz, whereby the variational quantum eigensolver and the quantum equation-of-motion approach are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian. Application of this scheme to study strongly correlated molecular systems and localized electronic states in materials is showcased through the accurate prediction of the optical properties for the neutral oxygen vacancy in magnesium oxide (MgO). Despite some discrepancies in absorption predictions, the method demonstrates competitive performance with state-of-the-art ab initio approaches, particularly evidenced by the accurate prediction of the photoluminescence emission peak.

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External references

S. Battaglia, M. Rossmannek, V. V. Rybkin, I. Tavernelli, J. Hutter, submitted (2024)


Quantum embedding Quantum simulation CP2K Qiskit Nature MARVEL/QS

Version history:

2024.66 (version v1) [This version] Apr 26, 2024 DOI10.24435/materialscloud:47-6g