Yannick Lemke

	Yannick Lemke, M.Sc., PhD student
	Room:	BZ5.014
	Phone:	+49 89 2180-72409
	E-Mail:	yannick.lemkecup.uni-muenchen.de

Research interests:

My research efforts focus on the description of strongly correlated systems, such as dissociating bonds or double-bond torsion, through one-body reduced density matrix functional theory (RDMFT), where I work on the development and implementation of new, efficient algorithms to achieve significantly reduced computational scaling and memory requirements. Using these new algorithms, I aim to make RDMFT a viable option for large systems for which popular methods like density functional theory fail to describe the correct physical behavior, while enabling the use of large basis sets for improved accuracy.

Publications:

7	Y. Lemke, J. Kussmann, C. Ochsenfeld, "Highly Accurate and Robust Constraint-Based Orbital-Optimized Core Excitations", J. Phys. Chem. A, 128, 9804–9818 (2024). (Rodney J. Bartlett Festschrift, special issue)
6	J. Kussmann, Y. Lemke, A. Weinbrenner, C. Ochsenfeld, "A Constraint-Based Orbital-Optimized Excited State Method (COOX)", J. Chem. Theory Comput., 20, 8461–8473 (2024).
5	Y. Lemke, C. Ochsenfeld, "Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels", J. Chem. Phys., 159, 194104 (2023).
4	Y. Lemke, D. Graf, J. Kussmann, C. Ochsenfeld, "An assessment of orbital energy corrections for the direct random phase approximation and explicit σ-functionals", Mol. Phys., 121, e2098862 (2023); Special issue in honor of Professor Peter Gill.
3	Y. Lemke, J. Kussmann, C. Ochsenfeld, "Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units", J. Chem. Theory Comput., 18, 4229–4244 (2022).
2	A. Music, C. M. Nuber, Y. Lemke, P. Spieß, D. Didier, "Electro-alkynylation: Intramolecular Rearrangement of Trialkynylorganoborates for Chemoselective C(sp2)–C(sp) Bond Formation", Org. Lett., 23, 4179–4184 (2021).
1	M. Leroux, W.-Y. Huang, Y. Lemke, T. J. Koller, K. Karaghiosoff, "Pyrrole-Protected β-Aminoalkylzinc Reagents for the Enantioselective Synthesis of Amino-Derivatives", Chem. Eur. J., 26, 8951–8957 (2020).