Dr. Robert Schade
Paderborn Center for Parallel Computing (PC2)
Member - Research Associate - Scientific Advisor Theoretical Physics/Chemistry
- Publications
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atomsTowards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms, Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl, Parallel Computing, Volume 111, July 2022, 102920, https://doi.org/10.1016/j.parco.2022.102920
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K, Michael Lass, Robert Schade, Thomas D.Kühne, Christian Plessl; SC20, https://doi.org/10.1109/SC41405.2020.00084https://doi.org/10.1109/SC41405.2020.00084
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, J. Chem. Phys. 152, 194103 (2020); https://doi.org/10.1063/5.0007045
PhD. thesis, New methods for the ab-initio simulation of correlated systems, http://hdl.handle.net/11858/00-1735-0000-002E-E5C2-7
Adaptive cluster approximation for reduced density-matrix functional theory, Robert Schade and Peter E. Blöchl, Phys. Rev. B 97, 245131 (2018) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.245131
Reduced density-matrix functionals from many-particle theory, Robert Schade, Ebad Kamil and Peter Blöchl, Eur. Phys. J. Special Topics 226, 2677-2692 (2017), https://link.springer.com/article/10.1140%2Fepjst%2Fe2017-70046-0
Reduced density-matrix functionals applied to the Hubbard dimer, Ebad Kamil, Robert Schade, Thomas Pruschke, and Peter E. Blöchl, Phys. Rev. B 93, 085141 (2016) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.085141
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atomsTowards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms, Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl, Parallel Computing, Volume 111, July 2022, 102920, https://doi.org/10.1016/j.parco.2022.102920
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K, Michael Lass, Robert Schade, Thomas D.Kühne, Christian Plessl; SC20, https://doi.org/10.1109/SC41405.2020.00084https://doi.org/10.1109/SC41405.2020.00084
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, J. Chem. Phys. 152, 194103 (2020); https://doi.org/10.1063/5.0007045
PhD. thesis, New methods for the ab-initio simulation of correlated systems, http://hdl.handle.net/11858/00-1735-0000-002E-E5C2-7
Adaptive cluster approximation for reduced density-matrix functional theory, Robert Schade and Peter E. Blöchl, Phys. Rev. B 97, 245131 (2018) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.245131
Reduced density-matrix functionals from many-particle theory, Robert Schade, Ebad Kamil and Peter Blöchl, Eur. Phys. J. Special Topics 226, 2677-2692 (2017), https://link.springer.com/article/10.1140%2Fepjst%2Fe2017-70046-0
Reduced density-matrix functionals applied to the Hubbard dimer, Ebad Kamil, Robert Schade, Thomas Pruschke, and Peter E. Blöchl, Phys. Rev. B 93, 085141 (2016) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.085141