Stefano Battaglia^1*, Max Rossmannek^2,1, Vladimir V. Rybkin^1,3, Ivano Tavernelli², Juerg Hutter^1*

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

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
data.zip MD5md5:f737278a38276ba5ac7897d151a3cc92	244.4 MiB	This dataset includes the input and output data used for each calculation as well as the scripts used to perform the simulations.
README.txt MD5md5:1d8d6a79d2fba8c8c862a32c4c733dba	1.9 KiB	Detailed explanation of the dataset content.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Quantum embedding Quantum simulation CP2K Qiskit Nature MARVEL/QS