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).