688 citations · 2.1k across the 15 of their papers we have counts for
34 papers
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…
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Carla Verdi, Ferenc Karsai, Peitao Liu +2
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however…
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas +3
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of four…
Electronic state unfolding for plane waves: energy bands, Fermi surfaces and spectral functions
David Dirnberger, Georg Kresse, Cesare Franchini +1
Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell t…
Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves
Tobias Schäfer, Florian Libisch, Georg Kresse +1
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local…
New insights into the 1D carbon chain through the RPA
Benjamin Ramberger, Georg Kresse
We investigated the electronic and structural properties of the infinite linear carbon chain (carbyne) using density functional theory (DFT) and the random phase approximation (RPA…