Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy

Daniel Graf

Dr. Daniel Graf
Room: BZ5.001
Phone: +49 89 2180-72406
E-Mail: daniel.graf[at]cup.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).