192 citations · 763 across the 12 of their papers we have counts for
8 papers · 1 filter
Quantum paraelectricity and structural phase transitions in strontium titanate beyond density-functional theory
Carla Verdi, Luigi Ranalli, Cesare Franchini +1
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potenti…
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…
100: a plane wave perspective for small molecules
Emanuele Maggio, Peitao Liu, Michiel J. van Setten +1
In a recent work, van Setten and coworkers have presented a carefully converged study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two diff…
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
G. A. de Wijs, R. Laskowski, P. Blaha +3
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augme…
Room temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab-initio molecular dynamics perspective
Jonathan Lahnsteiner, Georg Kresse, Abhinav Kumar +3
The high efficiency of lead organo-metal-halide perovskite solar cells has raised many questions about the role of the methylammonium (MA) molecules in the Pb-I framework. Experime…
Cubic scaling : towards fast quasiparticle calculations
Peitao Liu, Merzuk Kaltak, Jiří Klimeš +1
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling implementation. It allows for quasiparticle calculations wi…