Dr. Daniel Graf | ||
Room: | BZ5.001 | |
Phone: | +49 89 2180-72406 | |
E-Mail: | daniel.grafcup.uni-muenchen.de | |
Link: | GoogleScholar |
Research interests:
One of the major goals of quantum chemistry is to develop electronic-structure methods which are not only highly accurate in the evaluation of electronic ground-state properties, but also computationally tractable and versatile in their application. A theory with great potential in this respect, however, without being free from shortcomings is the random phase approximation (RPA). The main focus of my research lies on developing novel RPA-based electronic-structure methods, which overcome the most important of these shortcomings and manage the difficult task of pairing accuracy with efficiency. Besides that, I try to leverage the connection between RPA and other electron correlation methods, like Møller-Plesset perturbation theory and Coupled Cluster theory, to contribute to these research areas as well.
Publications:
8 | M. Glasbrenner, D. Graf, C. Ochsenfeld, "Benchmarking the accuracy of the direct random phase approximation and σ-functionals for NMR shieldings", J. Chem. Theory Comput., 18, 192-205 (2022). |
7 | V. Drontschenko, D. Graf, H. Laqua, C. Ochsenfeld, "A Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy", J. Chem. Theory Comput., 17, 5623–5634 (2021). |
6 | D. Graf, C. Ochsenfeld, "A Range-Separated Generalized Kohn-Sham Method Including a Long-Range Nonlocal Random Phase Approximation Correlation Potential", J. Chem. Phys., 153, 244118 (2020). |
5 | M. Glasbrenner, D. Graf, C. Ochsenfeld, "Efficient reduced-scaling second-order Møller-Plesset perturbation theory with Cholesky-decomposed densities and attenuated Coulomb metric", J. Chem. Theory Comput., 16, 6856–6868 (2020). |
4 | A. Kreppel, D. Graf, H. Laqua, C. Ochsenfeld, "Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark", J. Chem. Theory Comput., 16, 2985-2994 (2020). |
3 | D. Graf, M. Beuerle, C. Ochsenfeld, "Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space", J. Chem. Theory Comput., 15, 4468 (2019). |
2 | M. Beuerle, D. Graf, H. F. Schurkus, C. Ochsenfeld, "Efficient Calculation of Beyond RPA Correlation Energies in the Dielectric Matrix Formalism", J. Chem. Phys., 148, 204104 (2018). |
1 | D. Graf, M. Beuerle, H. F. Schurkus, A. Luenser, G. Savasci, C. Ochsenfeld, "Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method", J. Chem. Theory Comput., 14, 2505 (2018). |