Mitarbeiter*innen

2023

Zeitschriftenartikel

Self-interaction correction schemes for non-collinear spin-density-functional theor

N. Tancogne-Dejean, M. Lüders, C. A. Ullrich

The Journal of Chemical Physics 159 (22), 224110 (2023)

MPG.PuRe

DOI

publisher-version

2020

Zeitschriftenartikel

The CECAM electronic structure library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. García, V. M. García-Suárez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Küçükbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. López-Durán, P. López-Tarifa, M. Lüders, M.- A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O'Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, V. W.-z. Yu

The Journal of Chemical Physics 153 (2), 024117 (2020)

MPG.PuRe

DOI

publisher-version

pre-print

Zeitschriftenartikel

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A. A. Correa, U. de Giovannini, A. Delgado, F. G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. V. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, D. A. Strubbe, S. Sato, C. Schäfer, I. Theophilou, A. Welden, A. Rubio

The Journal of Chemical Physics 152 (12), 124119 (2020)

MPG.PuRe

DOI

publisher-version

ZIP

2019

Zeitschriftenartikel

Direct evaluation of the isotope effect within the framework of density functional theory for superconductors

M. Lüders, P. Cudazzo, G. Profeta, A. Continenza, S. Massidda, A. Sanna, E. K. U. Gross

Journal of Physics: Condensed Matter 31 (33), 334001 (2019)

MPG.PuRe

DOI