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Eine Ebene höherGruppiert nach: Dokumententyp |
Veröffentlichungsdatum
Anzahl der Publikationen: 10
2022
Drontschenko, Viktoria; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian
(2022):
Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation.
In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 12: S. 7359-7372
Lemke, Yannick; Graf, Daniel; Kussmann, Jörg und Ochsenfeld, Christian
(2022):
An assessment of orbital energy corrections for the direct random phase approximation and explicit sigma-functionals.
In: Molecular Physics, Bd. 121, Nr. 9-10, e2098862
2021
Drontschenko, Viktoria; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian
(2021):
Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy.
In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 9: S. 5623-5634
Glasbrenner, Michael; Graf, Daniel und Ochsenfeld, Christian
(2021):
Benchmarking the Accuracy of the Direct Random Phase Approximation and sigma-Functionals for NMR Shieldings.
In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 1: S. 192-205
2020
Glasbrenner, Michael; Graf, Daniel und Ochsenfeld, Christian
(2020):
Efficient Reduced-Scaling Second-Order Moller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric.
In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 11: S. 6856-6868
Kreppel, Andrea; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian
(2020):
Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark.
In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 5: S. 2985-2994
Graf, Daniel und Ochsenfeld, Christian
(2020):
A range-separated generalized Kohn-Sham method including a long-range nonlocal random phase approximation correlation potential.
In: Journal of Chemical Physics, Bd. 153, Nr. 24, 244118
2019
Graf, Daniel; Beuerle, Matthias und Ochsenfeld, Christian
(2019):
Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space.
In: Journal of Chemical Theory and Computation, Bd. 15, Nr. 8: S. 4468-4477
2018
Graf, Daniel; Beuerle, Matthias; Schurkus, Henry F.; Luenser, Arne; Savasci, Goekcen und Ochsenfeld, Christian
(2018):
Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method.
In: Journal of Chemical Theory and Computation, Bd. 14, Nr. 5: S. 2505-2515
Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F. und Ochsenfeld, Christian
(2018):
Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism.
In: Journal of Chemical Physics, Bd. 148, Nr. 20, 204104