60 citations · 150 across the 5 of their papers we have counts for
5 papers
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström +1
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and repro…
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear v…
Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert Rüger +1
We evaluate the performance of spin-polarized DFTB within the SCC-DFTB (also known as DFTB2) model. The method has been implemented in the ADF modeling suite. We briefly review how…
Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
Robert Rüger, Erik van Lenthe, You Lu +3
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-size…
Phase diagram of the square lattice bilayer Hubbard model: a variational Monte Carlo study
Robert Rüger, Luca F. Tocchio, Roser Valentí +1
We investigate the phase diagram of the square lattice bilayer Hubbard model at half filling with the variational Monte Carlo method for both the magnetic and the paramagnetic case…