1k citations · 1.4k across the 5 of their papers we have counts for
5 papers
Stability of Hydride Anions in Reduced Ceria Studied by Density Functional Theory
Xiaoke Li, Joachim Paier, Joachim Sauer
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydro…
Assessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke +4
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step cl…
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
Joachim Paier, Cristian V. Diaconu, Gustavo E. Scuseria +3
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracte…
Assessing the Performance of Recent Density Functionals for Bulk Solids
Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky +5
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and…
CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
A. Stroppa, K. Termentzidis, J. Paier +2
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, th…