688 citations
- University of ViennaAT22 papers
- Toyota Central Research and Development Laboratories (Japan)JP3 papers
- Chinese Academy of SciencesCN2 papers
- Kyungpook National UniversityKR2 papers
- Lappeenranta-Lahti University of TechnologyFI2 papers
- Los Alamos National LaboratoryUS2 papers
- Shenyang National Laboratory for Materials ScienceCN2 papers
- The University of QueenslandAU2 papers
- The University of Texas at AustinUS2 papers
- Tulane UniversityUS2 papers
- TU WienAT2 papers
- Universidad del NoresteMX2 papers
5 papers · 1 filter
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
Moritz Humer, Michael E. Harding, Martin Schlipf +4
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves…
Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
Peitao Liu, Jiantao Wang, Noah Avargues +5
Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges t…
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…
Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
Manuel Engel, Henrique Miranda, Laurent Chaput +4
We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, m…
Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
Marie-Therese Huebsch, Yuske Nomura, Shiro Sakai +1
The magnetic ground states of RuO and RuO with Pr, Gd, Ho, and Er, as well as Ca, Cd are predicted devising a combination of the cluster-multipo…