Highly Accurate Molecular Properties using variational Quantum Electrodynamics

Project Information

HAMP-vQED

Grant agreement ID: 101019907

DOI

10.3030/101019907

EC signature date 3 May 2021

Start date 1 October 2021

End date 30 September 2026

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 929 658,00

EU contribution

€ 1 929 658,00

Coordinated by

CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
France

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (10)

Does chemistry need more physics?

Author(s): Trond Saue
Published in: Pure and Applied Chemistry, Issue 97, 2025, Page(s) 1255-1276, ISSN 0033-4545
Publisher: International Union of Pure and Applied Chemistry
DOI: 10.1515/pac-2025-0497

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Author(s): Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, Trond Saue
Published in: The Journal of Chemical Physics, Issue 157, 2022, Page(s) 114106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0095112

Wichmann-Kroll vacuum polarization density in a finite Gaussian basis set

Author(s): Ryan Benazzouk, Maen Salman, Trond Saue
Published in: Physical Review A, Issue 113, 2026, ISSN 2469-9926
Publisher: American Physical Society (APS)
DOI: 10.1103/wbz7-czxx

The software landscape for the density matrix renormalization group

Author(s): Per Sehlstedt, Jan Brandejs, Paolo Bientinesi, Lars Karlsson
Published in: Computer Physics Communications, Issue 324, 2026, Page(s) 110136, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2026.110136

Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software

Author(s): Jan Brandejs, Johann Pototschnig, Trond Saue
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, Page(s) 7320-7334, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.5c00219

4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

Author(s): Ayaki Sunaga, Maen Salman, Trond Saue
Published in: The Journal of Chemical Physics, Issue 157, 2022, Page(s) 164101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0116140

Gaussian-basis-set approach to one-loop self-energy

Author(s): Dávid Ferenc, Maen Salman, Trond Saue
Published in: Physical Review A, Issue 111, 2025, ISSN 2469-9926
Publisher: American Physical Society (APS)
DOI: 10.1103/physreva.111.l040802

Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory

Author(s): Gabriele Fabbro, Jan Brandejs, Trond Saue
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, Page(s) 6942-6958, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.5c02844

Beyond the Dailey–Townes Model: Chemical Information from the Electric Field Gradient

Author(s): Gabriele Fabbro, Johann Pototschnig, Trond Saue
Published in: The Journal of Physical Chemistry A, 2025, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c06884

Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation

Author(s): Salman, Maen; Saue, Trond
Published in: Physical Review A, Issue 108 (1), 2023, Page(s) 012808, ISSN 1094-1622
Publisher: American Physical Society
DOI: 10.1103/physreva.108.012808