192 citations · 707 across the 9 of their papers we have counts for
12 papers
Machine learning density functionals from the random-phase approximation
Stefan Riemelmoser, Carla Verdi, Merzuk Kaltak +1
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as…
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…
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…
Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
Tobias Schäfer, Benjamin Ramberger, Georg Kresse
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset perturbation theory (MP2). In contrast to previous appr…
Analytic Interatomic Forces in the Random Phase Approximation
Benjamin Ramberger, Tobias Schäfer, Georg Kresse
We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This rel…