Integrated Calendar

In the past two decades, quantum chemistry has seen major methodological, algorithmic
and technical progress that allows researchers to routinely carry out first-principles calculations
on molecules and chemical reactions. Some accuracy issues still remain, but the solution
of coupled partial differential equations of the Hartree–Fock type with self-consistentfield
protocols and diagonalization procedures is no longer considered to be a major technical
problem. Of course, improvement of such methods is still possible but the present
state of the art already allows us to think about quantum chemical methods from a different
point of view. The efficient solution is no longer the major obstacle for computational
chemistry (e.g., a rather inefficient implementation would not prevent one from carrying out
interesting computational chemistry). Instead, we may invent new concepts that can directly
answer chemical questions [1]. Examples developed or investigated in our group are: Haptic
quantum chemistry [2], mode-tracking [3], intensity-tracking [4], localized vibrations [5],
local spin [6], new wave-function parametrizations [7], renormalization [8] and embedding
[9] methods. We shall demonstrate the usefulness of these approaches using the examples
of Schrock’s catalytic dinitrogen activation [10] and the oxygen inhibition of hydrogenases
[11].
References
[1] MR, Chimia, 63 2009 140; M. Podewitz, M. T. Stiebritz, MR, Faraday Discus. 148 2010
in press
[2] K. H. Marti, MR, J. Comput. Chem. 30 2009 2010
[3] C. Herrmann, J. Neugebauer, MR, New J. Chem. 31 2007 818
[4] K. Kiewisch, S. Luber, J. Neugebauer, MR, Chimia 63 2009 270
[5] Ch. R. Jacob, MR, J. Chem. Phys. 130 2009 084106
[6] M. Podewitz, C. Herrmann, A. Malassa, M. Westerhausen, MR, Chem. Phys. Lett. 451
2008 301
[7] K. H. Marti, B. Bauer, MR, M. Troyer, F. Verstraete, New J. Phys. 2010 in press
(arXiv:1004.5303v1 [physics.chem-ph])
[8] K. H. Marti, MR, Z. Phys. Chem. 224 2010 583
[9] S. Fux, K. Kiewisch, Ch. R. Jacob, J. Neugebauer, MR, Chem. Phys. Lett. 461 2008 353;
S. Fux, Ch. R. Jacob, J. Neugebauer, L. Visscher, MR, J. Chem. Phys. 132 2010 164101
[10] S. Schenk, MR, Inorg. Chem. 48 2009 1638; S. Schenk, B. Kirchner, MR, Chem. Eur.
J. 15 2009 5073
[11] M. T. Stiebritz, MR, Inorg. Chem. 48 2009 7127; M. Stiebritz, MR, Inorg. Chem. 49
2010 5818

The presentation will concentrate on recent applications of Penning traps in atomic and nuclear physics with exotic ions, namely high-accuracy mass measurements of short-lived radionuclides, g-factor determinations of the bound-electron in highly-charged, hydrogen-like ions and g-factor measurements of the proton and antiproton. These experiments are dedicated, e.g., to astrophysics studies and test of fundamental symmetries in the case of mass measurements on radionuclides, and to the determination of fundamental constants and a CPT test in the case of the g-factor measurements [1,2].

[1] K. Blaum, Phys. Rep. 425, 1-78 (2006)
[2] K. Blaum, Yu.N. Novikov, G. Werth, Cont. Phys. 51, 149 (2010)