688 citations · 7.1k across the 80 of their papers we have counts for
9 papers · 1 filter
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
Melting Si: beyond density functional theory
Florian Dorner, Zoran Sukurma, Christoph Dellago +1
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatmen…
Correlated excited states in the narrow gap band semiconductor FeSi and antiferromagnetic screening of local spin moments
Sergii Khmelevskyi, Georg Kresse, Peter Mohn
The physical properties of the semiconductor FeSi with very narrow band gap, anomalous behavior of the magnetic susceptibility and metal-insulator transition at elevated temperatur…
Beyond the quasiparticle approximation: Fully self-consistent calculations
Manuel Grumet, Peitao Liu, Merzuk Kaltak +2
We present quasiparticle (QP) energies from fully self-consistent (sc) calculations for a set of prototypical semiconductors and insulators within the framework of the pro…
Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3
We study the optical properties of the Ruddlesden-Popper series of iridates SrIrO (=1, 2 and ) by solving the Bethe-Salpeter equation (BSE), where t…
Ab initio phase diagram of PbSe crystals calculated with the Random Phase Approximation
Tobias Schäfer, Zhaochuan Fan, Michael Grünwald +1
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to o…
The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Density Functional Approximations and Force Fields to Experiment
Jonathan Lahnsteiner, Georg Kresse, Jurn Heinen +1
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that…
Charge Trapping at the Step Edges of TiO2 Anatase (101)
Martin Setvin, Xianfeng Hao, Benjamin Daniel +7
A combination of Photoemission, Atomic Force and Scanning Tunneling Microscopy/Spectroscopy measurements shows that excess electrons in TiO2 anatase (101) surface are trapped at st…
Charge self-consistent many-body corrections using optimized projected localized orbitals
Malte Schüler, Oleg E. Peil, Gernot J. Kraberger +5
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. W…