A. Grüneis

发表

Hybrid functionals including random phase approximation correlation and second-order screened exchange.

Georg Kresse, Andreas Grüneis, Thomas M Henderson, 2010, The Journal of chemical physics.

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

A. Grüneis, A. Gallo, Felix Hummel, 2020, The Journal of chemical physics.

Perspective: Explicitly correlated electronic structure theory for complex systems.

S. Ten-no, S. Hirata, A. Grüneis, 2017, The Journal of chemical physics.

Effect of nematic ordering on electronic structure of FeSe

Timur K. Kim, A. Fedorov, A. Yaresko, 2016, Scientific Reports.

Coupled Cluster Theory in Materials Science

Igor Ying Zhang, A. Grüneis, 2019, Front. Mater..

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

A. Grüneis, A. Gallo, Andreas Irmler, 2021, The Journal of chemical physics.

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

A. Grüneis, A. Gallo, Felix Hummel, 2019, Physical review letters.

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

A. Gross, A. Grüneis, S. Sakong, 2018, The Journal of chemical physics.

From plane waves to local Gaussians for the simulation of correlated periodic systems.

Garnet Kin-Lic Chan, George H. Booth, Andreas Grüneis, 2016, The Journal of chemical physics.

Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO.

A. Grüneis, 2015, Physical review letters.

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

Sai Kumar Ramadugu, T. Schäfer, A. Grüneis, 2021, Nature Computational Science.

Beyond GGA total energies for solids and surfaces.

Andrea Zen, M. Rossi, D. Alfé, 2022, The Journal of chemical physics.

Surface Floating 2 D Bands in Layered Nonsymmorphic Semimetals : ZrSiS and Related Compounds

J. McChesney, B. Lotsch, A. Varykhalov, 2017 .

Towards an exact description of electronic wavefunctions in real solids

Ali Alavi, Georg Kresse, George H. Booth, 2012, Nature.

Accurate surface and adsorption energies from many-body perturbation theory.

F Mittendorfer, G. Kresse, M. Marsman, 2010, Nature materials.

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

A. Grüneis, A. Gallo, Tobias Schäfer, 2021, The Journal of chemical physics.

Many-electron calculations of the phase stability of ZrO2 polymorphs

F. Mittendorfer, J. Redinger, A. Grüneis, 2020, Physical Review Research.

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

G. Kresse, F. Oba, Y. Hinuma, 2014 .

Version Peer reviewed version Link to publication record in King ' s Research Portal

George H. Booth, G. Chan, A. Grüneis, 2013 .

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

G. Kresse, F. Libisch, T. Schäfer, 2020, The Journal of chemical physics.

Communication: Finite size correction in periodic coupled cluster theory calculations of solids.

A. Grüneis, Ke Liao, 2016, The Journal of chemical physics.

Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties.

Georg Kresse, Andreas Grüneis, Martijn Marsman, 2010, The Journal of chemical physics.

Making the random phase approximation to electronic correlation accurate.

Georg Kresse, Andreas Grüneis, Martijn Marsman, 2009, The Journal of chemical physics.

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

J. Paier, G. Kresse, M. Marsman, 2009, The Journal of chemical physics.

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set.

George H. Booth, A. Alavi, G. Kresse, 2011, Journal of chemical theory and computation.

Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions.

George H. Booth, A. Alavi, D. Tew, 2013, The Journal of chemical physics.

Many-body quantum chemistry for the electron gas: convergent perturbative theories.

A. Grüneis, J. Shepherd, 2013, Physical review letters.

Coupled Cluster and Quantum Chemistry Schemes for Solids

A. Grüneis, 2020, Handbook of Materials Modeling.

A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal.

A. Grüneis, 2015, The Journal of chemical physics.

Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory.

G. Kresse, A. Grüneis, Felix Hummel, 2016, Journal of chemical theory and computation.

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

A. Tkatchenko, A. Michaelides, G. Kresse, 2017, The Journal of chemical physics.

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

George H. Booth, M. Gillan, A. Michaelides, 2017, The Journal of chemical physics.

Low rank factorization of the Coulomb integrals for periodic coupled cluster theory.

Andreas Grüneis, A. Grüneis, Felix Hummel, 2016, The Journal of chemical physics.

Structural and electronic properties of lead chalcogenides from first principles

Georg Kresse, Andreas Grüneis, G. Kresse, 2007 .

Protecting a Diamond Quantum Memory by Charge State Control.

H. Fedder, M. Doherty, J. Wrachtrup, 2017, Nano letters.

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

A. Alavi, Xin-Zheng Li, A. Grüneis, 2019, npj Computational Materials.

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 Møller-Plesset perturbation theory.

Andreas Grüneis, Jürgen Hafner, T. Bučko, 2012, The Journal of chemical physics.

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

A. Michaelides, G. Kresse, Andrea Zen, 2018, The journal of physical chemistry letters.

On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods

A. Michaelides, G. Kresse, Andrea Zen, 2018 .

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

M. Scheffler, A. Grüneis, Felix Hummel, 2022, J. Open Source Softw..

Detecting Individual Electrons Using a Carbon Nanotube Field-Effect Transistor

Andreas Grüneis, Maria Jose Esplandiu, A. Bachtold, 2007 .

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

A. Alavi, Xin-Zheng Li, A. Grüneis, 2020, 2011.09529.

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

A. Grüneis, A. Gallo, Faruk Salihbegovi'c, 2021, Physical Review B.

Nonlinear behavior of the band gap of Pb 1-x Eu x Se (0≤x≤1) from first principles

G. Kresse, M. Marsman, K. Hummer, 2008 .

Optimizing Distributed Tensor Contractions using Node-Aware Processor Grids

Edgar Solomonik, Raghavendra Kanakagiri, S. Ohlmann, 2023, arXiv.org.

Ionization potentials of solids: the importance of vertex corrections.

Yoyo Hinuma, Georg Kresse, Andreas Grüneis, 2014, Physical review letters.

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids.

G. Kresse, M. Schlipf, A. Grüneis, 2023, The Journal of chemical physics.

Driven electronic bridge processes via defect states in Th229 -doped crystals

T. Schumm, A. Grüneis, G. Kazakov, 2021, 2103.10789.

A many-electron perturbation theory study of the hexagonal boron nitride bilayer system*

A. Grüneis, T. Gruber, Felix Hummel, 2016 .