688 citations · 7.1k across the 80 of their papers we have counts for
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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…
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…
Electron and hole doping in the relativistic Mott insulator SrIrO: a first-principles study using band unfolding technique
Peitao Liu, Michele Reticcioli, Bongjae Kim +5
We study the effects of dilute La and Rh doping on the electronic structure of the relativistic Mott insulator SrIrO using fully relativistic and magnetically non-collinear…