688 citations · 7.1k across the 80 of their papers we have counts for
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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…
Temperature-dependent anharmonic phonons in quantum paraelectric KTaO by first principles and machine-learned force fields
Luigi Ranalli, Carla Verdi, Lorenzo Monacelli +3
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionaliti…
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…
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…
Core-hole excitations using the projector augmented-wave method and the Bethe-Salpeter equation
Martin Unzog, Alexey Tal, Georg Kresse
We present an implementation of the Bethe-Salpeter equation (BSE) for core-conduction band pairs within the framework of the projector augmented-wave method. For validation, the me…