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Anzahl der Publikationen: 11
Zeitschriftenartikel
Urban, Lars; Laqua, Henryk und Ochsenfeld, Christian
(2022):
Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory.
In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 7: S. 4218-4228
Laqua, Henryk; Dietschreit, Johannes C. B.; Kussmann, Jörg und Ochsenfeld, Christian
(2022):
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the- Identity Approximation, and Graphics Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 10: S. 6010-6020
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
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
Kussmann, Jörg; Laqua, Henryk und Ochsenfeld, Christian
(2021):
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 3: S. 1512-1521
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2021):
Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic.
In: Journal of Chemical Physics, Bd. 154, Nr. 21, 214116
Laqua, Henryk; Thompson, Travis H.; Kussmann, Jörg und Ochsenfeld, Christian
(2020):
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 3: S. 1456-1468
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
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2018):
An improved molecular partitioning scheme for numerical quadratures in density functional theory.
In: Journal of Chemical Physics, Bd. 149, Nr. 20, 204111
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2018):
Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization.
In: Journal of Chemical Physics, Bd. 148, Nr. 12, 121101
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2018):
Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals.
In: Journal of Chemical Theory and Computation, Bd. 14, Nr. 7: S. 3451-3458