129 citations · 413 across the 12 of their papers we have counts for
12 papers
First-principles electron-phonon scattering in real-time TDDFT
Zhengwei Nie, Subhojit Pal, Marti Lüders +4
Real-time time-dependent density functional theory provides a first-principles description of coherent electron dynamics in laser-driven solids, but its unitary formulation cannot…
Hardware-efficient formulation of molecular cavity-QED Hamiltonians
Francesco Troisi, Simone Latini, Heiko Appel +3
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling…
Self-interaction correction schemes for non-collinear spin-density-functional theory
Nicolas Tancogne-Dejean, Martin Lüders, Carsten A. Ullrich
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC s…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Complex magnetism of lanthanide intermetallics unravelled
L. Petit, D. Paudyal, Y. Mudryk +6
We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes d…
Multiple polylogarithms and linearly reducible Feynman graphs
Christian Bogner, Martin Lüders
We review an approach for the computation of Feynman integrals by use of multiple polylogarithms, with an emphasis on the related criterion of linear reducibility of the graph. We…
Room temperature p-induced surface ferromagnetism
Guntram Fischer, Nadiezhda Sanchez, Waheed A. Adeagbo +6
We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multi-code, SIESTA and KKR, first-principles approach, involving both LSDA+U and sel…
Exchange coupling in transition metal monoxides: Electronic structure calculations
Guntram Fischer, Markus Däne, Arthur Ernst +5
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculat…
Structural phase transitions and fundamental band gaps of Mg(x)Zn(1-x)O alloys from first principles
I. V. Maznichenko, A. Ernst, M. Bouhassoune +8
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentr…
Self-interaction correction in multiple scattering theory
M. Lüders, A. Ernst, M. Däne +6
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction cor…
Jahn-Teller distortions and excitation energies in C60(n+)
Martin Lueders, Nicola Manini
Based on previously computed parameters for the electron-phonon couplings and the Coulomb exchange, we compute and classify the static Jahn-Teller distortions, i.e. the minima of t…
Coulomb couplings in positively charged fullerene
Martin Lueders, Andrea Bordoni, Nicola Manini +3
We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-average…