Towards chemical accuracy in computational materials science

Project Information

CC4SOL

Grant agreement ID: 715594

DOI

10.3030/715594

Project closed

EC signature date 4 October 2016

Start date 1 July 2017

End date 30 June 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 460 826,00

EU contribution

€ 1 460 826,00

Coordinated by

TECHNISCHE UNIVERSITAET WIEN
Austria

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 (17)

Averting the Infrared Catastrophe in the Gold Standard of Quantum Chemistry

Author(s): Nikolaos Masios; Andreas Irmler; Tobias Schäfer; Andreas Grüneis
Published in: Phys. Rev. Lett., 2023, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.131.186401

Local embedding of coupled cluster theory into the random phase approximation using plane waves.

Author(s): Tobias Schäfer; Florian Libisch; Georg Kresse; Andreas Grüneis
Published in: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0036363

Structural and electronic properties of solid molecular hydrogen from many-electron theories

Author(s): Ke Liao; Tong Shen; Xin-Zheng Li; Ali Alavi; Andreas Grüneis
Published in: Phys. Rev. B, 2021, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.103.054111

Coupled cluster theory for the ground and excited states of two-dimensional quantum dots

Author(s): Faruk Salihbegović, Alejandro Gallo, and Andreas Grüneis
Published in: Phys. Rev. B, 2022, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.105.115111

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Author(s): Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner, Benjamin Ramberger, Georg Kresse, Theodoros Tsatsoulis, Andreas Grüneis, Angelos Michaelides, Dario Alfè
Published in: The Journal of Physical Chemistry Letters, Issue 10/3, 2019, Page(s) 358-368, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.8b03679

Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study

Author(s): Theodoros Tsatsoulis, Sung Sakong, Axel Groß, Andreas Grüneis
Published in: The Journal of Chemical Physics, Issue 149/24, 2018, Page(s) 244105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5055706

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Author(s): Thomas Gruber, Ke Liao, Theodoros Tsatsoulis, Felix Hummel, Andreas Grüneis
Published in: Physical Review X, Issue 8/2, 2018, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.8.021043

Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory

Author(s): Thomas Gruber, Andreas Grüneis
Published in: Physical Review B, Issue 98/13, 2018, Page(s) 134108, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.98.134108

Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories

Author(s): Andreas Irmler, Alejandro Gallo, Felix Hummel, Andreas Grüneis
Published in: Physical Review Letters, Issue 123/15, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.123.156401

Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theory

Author(s): Andreas Irmler, Andreas Grüneis
Published in: The Journal of Chemical Physics, Issue 151/10, 2019, Page(s) 104107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5110885

Coupled Cluster Theory in Materials Science

Author(s): Igor Ying Zhang, Andreas Grüneis
Published in: Frontiers in Materials, Issue 6, 2019, ISSN 2296-8016
Publisher: Frontiers
DOI: 10.3389/fmats.2019.00123

A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures

Author(s): Ke Liao, Xin-Zheng Li, Ali Alavi, Andreas Grüneis
Published in: npj Computational Materials, Issue 5/1, 2019, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-019-0243-7

Focal-point approach with pair-specific cusp correction for coupled-cluster theory.

Author(s): Andreas Irmler; Alejandro Gallo; Andreas Grüneis
Published in: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0050054

Formation energies of silicon self-interstitials using periodic coupled cluster theory

Author(s): Faruk Salihbegović, Alejandro Gallo, and Andreas Grüneis
Published in: Phys. Rev. B, 2023, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.108.115125

A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides.

Author(s): Alejandro Gallo; Felix Hummel; Andreas Irmler; Andreas Grüneis
Published in: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0035425

A shortcut to the thermodynamic limit for quantum many-body calculations of metals

Author(s): Tina N. Mihm; Tobias Schäfer; Sai Kumar Ramadugu; Laura Weiler; Andreas Grüneis; James J. Shepherd
Published in: Nature Computational Science, 2021, ISSN 2662-8457
Publisher: Springer Nature
DOI: 10.1038/s43588-021-00165-1

Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride

Author(s): Tobias Schäfer; Alejandro Gallo; Andreas Irmler; Felix Hummel; Andreas Grüneis
Published in: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0074936