688 citations · 7.1k across the 80 of their papers we have counts for
8 papers · 1 filter
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…
- phase transition of zirconium predicted by on-the-fly machine-learned force field
Peitao Liu, Carla Verdi, Ferenc Karsai +1
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase…
Nonrad: Computing Nonradiative Capture Coefficients from First Principles
Mark E. Turiansky, Audrius Alkauskas, Manuel Engel +5
Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonr…
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO and NaOsO
Peitao Liu, Jiangang He, Bongjae Kim +4
Despite similar chemical compositions, LiOsO and NaOsO exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO…
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Alexey Tal, Peitao Liu, Georg Kresse +1
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly…
Electron-Phonon Interactions Using the PAW Method and Wannier Functions
Manuel Engel, Martijn Marsman, Cesare Franchini +1
We present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon mat…
Plane wave basis set correction methods for RPA correlation energies
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-rang…