688 citations · 7.1k across the 80 of their papers we have counts for
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Optical response of an interacting polaron gas in strongly polar crystals
S. N. Klimin, J. Tempere, J. T. Devreese +2
Optical conductivity of an interacting polaron gas is calculated within an extended random phase approximation which takes into account mixing of collective excitations of the elec…
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
Benjamin Ramberger, Zoran Sukurma, Tobias Schäfer +1
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the…
Minimax Isometry Method: A compressive sensing approach for Matsubara summation in many-body perturbation theory
Merzuk Kaltak, Georg Kresse
We present a compressive sensing approach for the long standing problem of Matsubara summation in many-body perturbation theory. By constructing low-dimensional, almost isometric s…
On-the-fly machine learning force field generation: Application to melting points
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
An efficient and robust on-the-fly machine learning force field method is developed and integrated into an electronic-structure code. This method realizes automatic generation of m…
First-principle study of the melting temperature of MgO
Max Rang, Georg Kresse
Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as…
Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on-the-fly with Bayesian inference
Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai +2
Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding ye…
Small Polarons in Transition Metal Oxides
Michele Reticcioli, Ulrike Diebold, Georg Kresse +1
The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionalities of the hosting material…
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
Peitao Liu, Cesare Franchini, Martijn Marsman +1
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybri…