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Theme 1 colloquium: "Structure and dynamics of molecules" (Lecture)

Tuesday 3 October 2017Add to my calendar
from 16:00
prof. Lucas Visscher (VU Amsterdam)

Lucas VisscherIn this talk I will first discuss the treatment of electronic states using subsystem density functional theory (DFT). These techniques are sufficiently fast to allow for extensive conformational sampling of complex molecular systems and can therefore be combined with classical molecular dynamics simulations. I will briefly discuss the workflow automatization tools that we have developed for this purpose, but will largely focus on electronic structure aspects of these techniques and how the electron density is used to connect different electronic structure methods in a systematic and (in theory) exact way.
To provide three rather different examples of the possibilities of subsystem DFT, I will discuss the prediction of NMR solvent shifts [1], the calculation of the protein electron densities for docking purposed [2] and the study of chromophore excitations and their couplings in natural light-harvesting systems [3]. I will also discuss how this approach can be used to combine coupled cluster theory with DFT [4].
In the second part of the talk, I will discuss composite methods based on the tight-binding (TB) approach in DFT. Here I will focus on use of TD-DFTB method as an efficient way to obtain vibrationally resolved UV/Vis spectra [5,6].

[1] C.R. Jacob, L. Visscher, J Chem Phys. 125 (2006) 194104; A.W. Götz, J. Autschbach, L. Visscher, J ChemPhys. 140 (2014) 104107; R.E. Bulo, C.R. Jacob, L. Visscher, J Phys Chem A. 112 (2008) 2640–2647.
[2] C.R. Jacob, L. Visscher, J Chem Phys. 128 (2008) 155102; K. Kiewisch, C.R. Jacob, L. Visscher, J Chem Theory Comput. 9 (2013) 2425–2440.
[3] P. López-Tarifa, N. Liguori, N. van den Heuvel, R. Croce, and L. Visscher, Phys. Chem. Chem. Phys. 19 (2017) 18311.
[4] S. Hoefener, A.S.P. Gomes, L. Visscher, J. Chem. Phys. 136 044104 (2012).
[5] R. Rüger, E. van Lenthe, T. Heine, L. Visscher, J Chem Phys. 144, 184103. (2016).
[6] R. Rüger, T. Niehaus, E. van Lenthe, T. Heine, L. Visscher, J Chem Phys. 145 184102 (2016).

dr. Joost Bakker & dr. Gilles de Wijs