Charge-Population Based Dispersion Interactions for Molecules and Materials



DFTB+MBD

Charge-Population Based Dispersion Interactions for Molecules and Materials

Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101, (2016)

 A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.  

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Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)



Azo on Ag(111)

Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

Reinhard J. Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Alexandre Tkatchenko, Phys. Rev. Lett., 116, 146101 (2016)

Ab Initio molecular dynamics simulation of the free energy of desorption reveals collective electronic and thermal fluctuations that define the finite-temperature energetics of complex adsorbates.  

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