Young ADF developers awarded

Recently, Johannes Neugebauer was awarded the Outstanding Young German Award for 2013 and Marcel Swart the5th MGMS Silver-Jubilee Prize (2012). SCM congratulates them both with this excellent achievement! We hope to see more fruitful methodological advances from these young ADF developers in the future.

Johannes won the award ‘for Tailor-made quantum chemical embedding methods for studying functional molecular aggregates, theoretical resonance Raman spectroscopy for photochemical and photophysical applications.’

Marcel won the award for ‘his development of new computational chemistry programs, design of new research tools and application to (bio)chemical systems that are highly relevant for society and science. (…) Dr Swart’s submission was truly outstanding.’

Some recent examples from Johannes’s group on methodological advances in the Frozen-Density Embedding formalism to study excitations and charge transfer:

State selective excitations, charge transfer, and spin States with FDE

A. Kovyrshin and J. Neugebauer, Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT. Chem. Phys. 391, 147-156 (2011)
M. Pavanello and J. Neugebauer, Modelling charge transfer reactions with the frozen density embedding formalism, J. Chem. Phys. 135, 234103 (2011)

Marcel Swart is improving the accuracy and speed up optimization of large systems, in particular through QM/QM and QM/MM calculations. Some recent methodological advances:

SSB-D xc functional

M. Swart, M. Solà, and F. M. Bickelhaupt, A new all-round DFT functional based on spin states and SN2 barriers.
J. Chem. Phys. 131, 094103 (2009)

M. Swart, M. Solà, and F. M. Bickelhaupt, Inter- and intramolecular dispersion interactions.
J. Comp. Chem. 32, 1117-1127 (2011)