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Development of frozen-density embedding to compute molecular response properties using Lagrangian techniques

Sebastian Höfener (Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, D-76049 Karlsruhe, Germany)

We present the explicit derivation of an approach to the multiscale description
of molecules in complex environments using frozen-density embedding (FDE) [1]
with a focus on coupled-cluster methods. FDE provides an explicit atomistic
description of molecule-environment interactions at reduced computational cost.
Our treatment is based on a variational Lagrangian framework, enabling a
rigorous derivation of response properties. Method-dependent derivations are
provided and implementation-related topics such as efficient formulations or
the use of external libraries are discussed at the example of the KOALA progam
[2]. Finally, illustrative numerical examples, including the calculation of
absorption spectra or geometry optimizations in complex environments, will be
given employing the KOALA program package [3].

[1] T. A. Wesolowski, A. Warshel, J. Phys. Chem. 97, 8050 (1993).
[2] S. Höfener, J. Comput. Chem. 35, 1716 (2014).
[3] J. Heuser, S. Höfener, J. Comput. Chem. 37, 1092 (2016).

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