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20052023
most citedOn-the-fly machine learning force field generation: Application to melting points

688 citations · 2.8k across the 32 of their papers we have counts for

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7 papers · 1 filter

cond-mat.str-el2019

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…

cond-mat.str-el2018

Correlated excited states in the narrow gap band semiconductor FeSi and antiferromagnetic screening of local spin moments

Sergii Khmelevskyi, Georg Kresse, Peter Mohn

The physical properties of the semiconductor FeSi with very narrow band gap, anomalous behavior of the magnetic susceptibility and metal-insulator transition at elevated temperatur…

cond-mat.str-el2018

Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates

Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3

We study the optical properties of the Ruddlesden-Popper series of iridates SrIrO (=1, 2 and ) by solving the Bethe-Salpeter equation (BSE), where t…

cond-mat.str-el2018

Charge self-consistent many-body corrections using optimized projected localized orbitals

Malte Schüler, Oleg E. Peil, Gernot J. Kraberger +5

In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. W…

cond-mat.str-el2017

Converged GW quasiparticle energies for transition metal oxide perovskites

Zeynep Ergonenc, Bongjae Kim, Peitao Liu +2

The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to dete…

cond-mat.str-el2017

Merging GW with DMFT and non-local correlations beyond

J. M. Tomczak, P. Liu, A. Toschi +2

We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (…