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Towards chemical accuracy in computational materials science

Publications

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

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