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

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{
  "revision": 4, 
  "id": "2157", 
  "created": "2024-04-25T08:53:27.221817+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:47-6g", 
    "status": "published", 
    "title": "A general framework for active space embedding methods: applications in quantum computing", 
    "mcid": "2024.66", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "This dataset includes the input and output data used for each calculation as well as the scripts used to perform the simulations.", 
        "key": "data.zip", 
        "size": 256227548, 
        "checksum": "md5:f737278a38276ba5ac7897d151a3cc92"
      }, 
      {
        "description": "Detailed explanation of the dataset content.", 
        "key": "README.txt", 
        "size": 1989, 
        "checksum": "md5:1d8d6a79d2fba8c8c862a32c4c733dba"
      }
    ], 
    "owner": 1342, 
    "_oai": {
      "id": "oai:materialscloud.org:2157"
    }, 
    "keywords": [
      "Quantum embedding", 
      "Quantum simulation", 
      "CP2K", 
      "Qiskit Nature", 
      "MARVEL/QS"
    ], 
    "conceptrecid": "2156", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "citation": "S. Battaglia, M. Rossmannek, V. V. Rybkin, I. Tavernelli, J. Hutter, submitted (2024)"
      }
    ], 
    "publication_date": "Apr 26, 2024, 18:48:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2157", 
    "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.\nApplication 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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "stefano.battaglia@chem.uzh.ch", 
        "affiliations": [
          "Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Battaglia", 
        "givennames": "Stefano"
      }, 
      {
        "affiliations": [
          "IBM Quantum, IBM Research \u2013 Zurich, CH-8803 R\u00fcschlikon, Switzerland", 
          "Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Rossmannek", 
        "givennames": "Max"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Z\u00fcrich, Switzerland", 
          "Now at: HQS Quantum Simulations GmbH, Rintheimer Strasse 23, DE-76131 Karlsruhe, Germany"
        ], 
        "familyname": "Rybkin", 
        "givennames": "Vladimir V."
      }, 
      {
        "affiliations": [
          "IBM Quantum, IBM Research \u2013 Zurich, CH-8803 R\u00fcschlikon, Switzerland"
        ], 
        "familyname": "Tavernelli", 
        "givennames": "Ivano"
      }, 
      {
        "email": "hutter@chem.uzh.ch", 
        "affiliations": [
          "Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Hutter", 
        "givennames": "Juerg"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-04-26T16:48:00.329065+00:00"
}