References of "Maurer, Reinhard J"
     in
Bookmark and Share    
Full Text
Peer Reviewed
See detailStructure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding
Mortazavi, Majid; Brandenburg, Jan Gerit; Maurer, Reinhard J. et al

in Journal of Physical Chemistry Letters (2018), 9

Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic ... [more ▼]

Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. We combine the Tkatchenko−Scheffler van der Waals method (TS) and the many-body dispersion method (MBD) with third-order density functional tight-binding (DFTB3) via a charge population-based method. We find an overall good performance for the X23 benchmark database of molecular crystals, despite an underestimation of crystal volume that can be traced to the DFTB parametrization. We achieve accurate lattice energy predictions with DFT+MBD energetics on top of vdW-inclusive DFTB3 structures, resulting in a speedup of up to 3000 times compared with a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction. [less ▲]

Detailed reference viewed: 180 (4 UL)
Full Text
Peer Reviewed
See detailThermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Maurer, Reinhard J.; Liu, Wei; Poltavskyi, Igor UL et al

in Physical Review Letters (2016), 116

Detailed reference viewed: 122 (4 UL)
Full Text
Peer Reviewed
See detailMany-body dispersion effects in the binding of adsorbates on metal surfaces
Maurer, Reinhard J.; Ruiz, Victor G.; Tkatchenko, Alexandre UL

in JOURNAL OF CHEMICAL PHYSICS (2015), 143(10),

A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we ... [more ▼]

A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic-inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding of adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate-surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches. (C) 2015 AIP Publishing LLC. [less ▲]

Detailed reference viewed: 107 (2 UL)