Felix Bangerter

	Felix Bangerter, M.Sc., PhD student
	Room:	B5.025
	Phone:	+49 89 2180-72405
	E-Mail:	felix.bangertercup.uni-muenchen.de
	ORCID:	0000-0001-5649-1599

Research interests:

In order to apply current electron correlation methods to large molecules with several hundreds of atoms, a compression of the involved electron repulsion integrals (ERIs) is necessary to guarantee both lower memory consumption and completion of the calculation in reasonable time. Central to my research is the tensor hypercontraction (THC) method of compressing the ERIs, for which my focus lies on reducing the computational scaling and memory requirements of THC itself and when applied to different electron correlation methods.

Publications:

5	V. Drontschenko, F. H. Bangerter, C. Ochsenfeld, "Analytical Second-Order Properties for the Random Phase Approximation: Nuclear Magnetic Resonance Shieldings", J. Chem. Theory Comput., 19, 7542-7554 (2023).
4	F. H. Bangerter, M. Glasbrenner, C. Ochsenfeld, "Tensor-hypercontracted MP2 Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants", J. Chem. Theory Comput., 18, 5233-5245 (2022).
3	F. H. Bangerter, M. Glasbrenner, C. Ochsenfeld, "Low-scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller-Plesset Perturbation Theory", J. Chem. Theory Comput., 17, 211-221 (2021).
2	M. V. Ivanov, F. H. Bangerter, P. Wójcik, A. I. Krylov, "Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules", J. Phys. Chem. Lett., 11, 6670–6676 (2020).
1	M. V. Ivanov, F. H. Bangerter, A. I. Krylov, "Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations", Phys. Chem. Chem. Phys., 21, 19447-19457 (2019).