Lars Urban

	Lars Urban, M.Sc., PhD student
	Room:	B5.014
	Phone:	+49 89 2180-72403
	E-Mail:	lars.urbancup.uni-muenchen.de
	ORCID:	0000-0001-9891-3577

Research interests:

My research interest lies in explicitly correlated F12 methods, which are powerful tools to overcome the basis set incompleteness error (BSIE) of the correlation energy by including explicitly coupled two-electron terms into the underlying wave function of a system. Here, I aim to drastically reduce the required computational time of existing approaches using advanced mathematical techniques to increase the performance while remaining highly accurate compared to canonical formulations. With my efforts, I hope to increase the applicability and the popularity of F12 theories.

Publications:

5	L. Urban, H. Laqua, T. H. Thompson, C. Ochsenfeld, "Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term", J. Chem. Theory Comput., 20, 3706–3718 (2024).
4	L. Urban, H. Laqua, C. Ochsenfeld, "Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory", J. Chem. Theory Comput., 18, 4218-4228 (2022).
3	L. Urban, T. H. Thompson, C. Ochsenfeld, "A Scaled Explicitly Correlated F12 Correction to Second-Order Møller-Plesset Perturbation Theory", J. Chem. Phys., 154, 044101 (2021).
2	C. Glas, J. C. B. Dietschreit, N. Wössner, L. Urban, E. Ghazy, W. Sippl, M. Jung, C. Ochsenfeld, F. Bracher, "Identification of the subtype-selective Sirt5 inhibitor balsalazide through systematic SAR analysis and rationalization via theoretical investigations", Eur. J. Med. Chem., 206, 112676 (2020).
1	A. K. Das, L. Urban, I. Leven, M. Loipersberger, A. Aldossary, M. Head-Gordon, T. Head-Gordon, "Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis", J. Chem. Theory Comput., 15, 5001–5013 (2019).