Accurate molecular polarizabilities with coupled cluster theory and machine learning
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Several aspects in the field of molecular self assembly are addressed in this thesis. Thanks to the scanning tunnelling microscope (STM), structural, electronic and magnetic properties on surfaces can be studied down to the size of a single atom. In this t ...
The mechanism of solvation and stabilization of palladium nanoparticles in the 1,3-dimethylimidazolium tetrafluoroborate ionic liquid (IL) has been studied using a combination of density functional theory and molecular dynamics (MD) simulations-with hybrid ...
Polarizable quantum mechanical (QM)/molecular mechanics (MM)-embedding methods are currently among the most promising methods for computationally feasible, yet reliable, production calculations of localized excitations and molecular response properties of ...
We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedd ...
We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen enviro ...
We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures nanoribbons, islands, and inversion domain boundaries as a widespread and universal phenomenon driven by the polar discontinuities occurring at ...
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...
Plasma blob dynamics on the high-field side in the proximity of a magnetic field null (X point) is investigated in TORPEX. A significant acceleration of the blobs towards the X point is observed. Close to the X point the blobs break apart. The E x B drifts ...
We present superconducting microwave-frequency resonators based on NbTiN nanowires. The small cross section of the nanowires minimizes vortex generation, making the resonators resilient to magnetic fields. Measured intrinsic quality factors exceed 2×105 in ...
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...
