Publications

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• Benjamin Koch and Felix Hummel. Exciting hint toward the solution of the neutron lifetime puzzle. Phys. Rev. D, Oct 2024.
• Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomas Bucko, Sebastien Lebegue, Andreas Grüneis, and Dario Rocca. Coupled cluster finite temperature simulations of periodic materials via machine learning. npj Computational Materials, Apr 2024.
• Laura Friedeheim, Felix Hummel, Jeppe C. Dyre, and Nicholas P. Bailey. Estimating melting curves for Cu and Al from simulations at a single state point. Phys. Rev. B, Mar 2024.
• Nikolaos Masios, Felix Hummel, Andreas Grüneis, and Andreas Irmler. Investigating the Basis Set Convergence of Diagrammatically Decomposed Coupled-Cluster Correlation Energy Contributions for the Uniform Electron Gas. Journal of Chemical Theory and Computation 20(14), 2024.
• Tobias Schäfer, William Z Van Benschoten, James J Shepherd, and Andreas Grüneis. Sampling the reciprocal Coulomb potential in finite anisotropic cells. The Journal of Chemical Physics 160(5), 2024.
• Nikolaos Masios, Andreas Irmler, Tobias Schäfer, and Andreas Grüneis. Averting the Infrared Catastrophe in the Gold Standard of Quantum Chemistry. Phys. Rev. Lett., Oct 2023.
• Faruk Salihbegovic, Alejandro Gallo, and Andreas Grüneis. Formation energies of silicon self-interstitials using periodic coupled cluster theory. Phys. Rev. B, Sep 2023.
• Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grüneis, and Georg Kresse. Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids. The Journal of Chemical Physics 159(4), 07 2023.
• Felix Hummel. On the Chemical Potential of Many-Body Perturbation Theory in Extended Systems. Journal of Chemical Theory and Computation, 3 2023.
• Benjamin X Shi, Andrea Zen, Venkat Kapil, Peter R Nagy, Andreas Grüneis, and Angelos Michaelides. Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments. Journal of the American Chemical Society 145(46), 2023.
• Andreas Irmler, Raghavendra Kanakagiri, Sebastian T Ohlmann, Edgar Solomonik, and Andreas Grüneis. Optimizing Distributed Tensor Contractions Using Node-Aware Processor Grids. European Conference on Parallel Processing, 2023.
• Faruk Salihbegovic, Alejandro Gallo, and Andreas Grüneis. Coupled cluster theory for the ground and excited states of two-dimensional quantum dots. Physical Review B 105(11), 2022.
• Tobias Schäfer, Alejandro Gallo, Andreas Irmler, Felix Hummel, and Andreas Grüneis. Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride. The Journal of Chemical Physics 155(24), 2021.
• Tobias Schäfer, Nathan Daelman, and Nuria Lopez. Cerium Oxides without $U$: The Role of Many-Electron Correlation. Journal of Physical Chemistry Letters, 2021.
• Tobias Schäfer, Florian Libisch, Georg Kresse, and Andreas Grüneis. Local embedding of coupled cluster theory into the random phase approximation using plane waves. The Journal of Chemical Physics 154(1), 2021.
• Alejandro Gallo, Felix Hummel, Andreas Irmler, and Andreas Grüneis. A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides. The Journal of Chemical Physics 154(6), 2021.
• Ke Liao, Tong Shen, Xin-Zheng Li, Ali Alavi, and Andreas Grüneis. Structural and electronic properties of solid molecular hydrogen from many-electron theories. Physical Review B 103(5), 2021.
• Andreas Irmler, Alejandro Gallo, and Andreas Grüneis. Focal-point approach with pair-specific cusp correction for coupled-cluster theory. The Journal of Chemical Physics 154(23), 2021.
• Brenden S Nickerson, Martin Pimon, Pavlo V Bilous, Johannes Gugler, Georgy A Kazakov, Tomas Sikorsky, Kjeld Beeks, Andreas Grüneis, Thorsten Schumm, and Adriana Palffy. Driven electronic bridge processes via defect states in Th 229-doped crystals. Physical Review A 103(5), 2021.
• Tina N Mihm, Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grüneis, and James J Shepherd. A shortcut to the thermodynamic limit for quantum many-body calculations of metals. Nature Computational Science, 2021.
• Wernfried Mayr-Schm lzer, Jakub Planer, Josef Redinger, Andreas Grüneis, and Florian Mittendorfer. Many-electron calculations of the phase stability of ZrO 2 polymorphs. Physical Review Research 2(4), 2020.
• Ke Liao, Xin-Zheng Li, Ali Alavi, and Andreas Grüneis. A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures. npj Computational Materials 5(1), 2019.
• Andreas Irmler, Alejandro Gallo, Felix Hummel, and Andreas Grüneis. Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories. Physical review letters 123(15), 2019.
• Felix Hummel, Andreas Grüneis, Georg Kresse, and Paul Ziesche. Screened exchange corrections to the random phase approximation from many-body perturbation theory. Journal of chemical theory and computation 15(5), 2019.
• Andreas Irmler and Andreas Grüneis. Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theory. arXiv preprint arXiv:1903.05559, 2019.
• Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner, Benjamin Ramberger, Georg Kresse, Theodoros Tsatsoulis, Andreas Grüneis, Angelos Michaelides, and Dario Alfe. Physisorption of water on graphene: Subchemical accuracy from many-body electronic structure methods. The journal of physical chemistry letters 10(3), 2019.
• Igor Ying Zhang and Andreas Grüneis. Coupled cluster theory in materials science. Frontiers in Materials, 2019.
• Felix Hummel. Finite Temperature Coupled Cluster Theories for Extended Systems. Journal of Chemical Theory and Computation 14(12), 2018.
• Thomas Gruber, Ke Liao, Theodoros Tsatsoulis, Felix Hummel, and Andreas Grüneis. Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit. Physical Review X 8(2), 2018.
• Andreas Grüneis. Coupled Cluster and Quantum Chemistry Schemes for Solids. Handbook of Materials Modeling: Methods: Theory and Modeling, 2018.
• Thomas Gruber and Andreas Grüneis. Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory. Physical Review B 98(13), 2018.
• Theodoros Tsatsoulis, Sung Sakong, Axel Gross, and Andreas Grüneis. Reaction energetics of hydrogen on Si (100) surface: A periodic many-electron theory study. The Journal of Chemical Physics 149(24), 2018.
• Andreas Topp, Raquel Queiroz, Andreas Grüneis, Lukas Müchler, Andreas W. Rost, Andrei Varykhalov, Dmitry Marchenko, Maxim Krivenkov, Fanny Rodolakis, Jessica L. McChesney, Bettina V. Lotsch, Leslie M. Schoop, and Christian R. Ast. Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds. Phys. Rev. X, Dec 2017.
• Felix Hummel, Theodoros Tsatsoulis, and Andreas Grüneis. Low rank factorization of the Coulomb integrals for periodic coupled cluster theory. The Journal of Chemical Physics 146(12), 2017.
• Matthias Pfender, Nabeel Aslam, Patrick Simon, Denis Antonov, Gergo Thiering, Sina Burk, Felipe Favaro Oliveira, Andrej Denisenko, Helmut Fedder, Jan Meijer, and others. Protecting a diamond quantum memory by charge state control. Nano Letters 17(10), 2017.
• Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat, Martin Schütz, George H Booth, Simon S Binnie, Michael J Gillan, Dario Alfe, Angelos Michaelides, and Andreas Grüneis. A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface. The Journal of Chemical Physics 146(20), 2017.
• Andreas Grüneis, So Hirata, Yu-ya Ohnishi, and Seiichiro Ten-no. Perspective: Explicitly correlated electronic structure theory for complex systems. The Journal of Chemical Physics 146(8), 2017.
• Yasmine S Al-Hamdani, Mariana Rossi, Dario Alfe, Theodoros Tsatsoulis, Benjamin Ramberger, J Gerit Brandenburg, Andrea Zen, Georg Kresse, Andreas Grüneis, Alexandre Tkatchenko, and others. Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy. The Journal of Chemical Physics 147(4), 2017.
• George H Booth, Theodoros Tsatsoulis, Garnet Kin-Lic Chan, and Andreas Grüneis. From plane waves to local Gaussians for the simulation of correlated periodic systems. The Journal of Chemical Physics 145(8), 2016.
• Ke Liao and Andreas Grüneis. Communication: Finite size correction in periodic coupled cluster theory calculations of solids. The Journal of Chemical Physics 145(14), 2016.
• Felix Hummel, Thomas Gruber, Andreas Grüneis, and others. A many-electron perturbation theory study of the hexagonal boron nitride bilayer system. The European Physical Journal B: Condensed Matter and Complex Systems 89(11), 2016.
• Andreas Grüneis. Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO. Physical Review Letters 115(6), 2015.
• Andreas Grüneis. A coupled cluster and Moller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal. The Journal of Chemical Physics 143(10), 2015.
• Andreas Grüneis, Georg Kresse, Yoyo Hinuma, and Fumiyasu Oba. Ionization potentials of solids: The importance of vertex corrections. Physical Review Letters 112(9), 2014.
• Yoyo Hinuma, Andreas Grüneis, Georg Kresse, and Fumiyasu Oba. Band alignment of semiconductors from density-functional theory and many-body perturbation theory. Physical Review B 90(15), 2014.
• George H Booth, Andreas Grüneis, Georg Kresse, and Ali Alavi. Towards an exact description of electronic wavefunctions in real solids. Nature 493(7432), 2013.
• James J Shepherd and Andreas Grüneis. Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories. Physical Review Letters 110(22), 2013.
• Andreas Grüneis, James J Shepherd, Ali Alavi, David P Tew, and George H Booth. Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions. The Journal of chemical physics 139(8), 2013.
• Joachim Paier, Xinguo Ren, Patrick Rinke, Gustavo E Scuseria, Andreas Grüneis, Georg Kresse, and Matthias Scheffler. Assessment of correlation energies based on the random-phase approximation. New Journal of Physics 14(4), 2012.
• James J Shepherd, George Booth, Andreas Grüneis, and Ali Alavi. Full configuration interaction perspective on the homogeneous electron gas. Physical Review B 85(8), 2012.
• James J Shepherd, Andreas Grüneis, George H Booth, Georg Kresse, and Ali Alavi. Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems. Physical Review B 86(3), 2012.
• Florian Göltl, Andreas Grüneis, Tomas Bucko, and Jürgen Hafner. Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Moller-Plesset perturbation theory. The Journal of chemical physics 137(11), 2012.
• Andreas Grüneis, George H Booth, Martijn Marsman, James Spencer, Ali Alavi, and Georg Kresse. Natural orbitals for wave function based correlated calculations using a plane wave basis set. Journal of Chemical Theory and Computation 7(9), 2011.
• L Schimka, J Harl, A Stroppa, A Grüneis, M Marsman, F Mittendorfer, and G Kresse. Accurate surface and adsorption energies from many-body perturbation theory. Nature Materials 9(9), 2010.
• Joachim Paier, Benjamin G Janesko, Thomas M Henderson, Gustavo E Scuseria, Andreas Grüneis, and Georg Kresse. Hybrid functionals including random phase approximation correlation and second-order screened exchange. The Journal of chemical physics 132(9), 2010.
• Andreas Grüneis, Martijn Marsman, and Georg Kresse. Second-order Moller--Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. The Journal of chemical physics 133(7), 2010.
• Martijn Marsman, Andreas Grüneis, Joachim Paier, and Georg Kresse. Second-order Moller--Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. The Journal of chemical physics 130(18), 2009.
• Andreas Grüneis, Martijn Marsman, Judith Harl, Laurids Schimka, and Georg Kresse. Making the random phase approximation to electronic correlation accurate. The Journal of chemical physics 131(15), 2009.
• Andreas Grüneis, Kerstin Hummer, Martijn Marsman, and Georg Kresse. Nonlinear behavior of the band gap of Pb 1- x Eu x Se (0<= x<= 1) from first principles. Physical Review B 78(16), 2008.
• Kerstin Hummer, Andreas Grüneis, and Georg Kresse. Structural and electronic properties of lead chalcogenides from first principles. Physical Review B 75(19), 2007.
• Andreas Gruneis, Maria J Esplandiu, Daniel Garcia-Sanchez, and Adrian Bachtold. Detecting individual electrons using a carbon nanotube field-effect transistor. Nano Letters 7(12), 2007.