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2020

The CECAM electronic structure library and the modular software development paradigm

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-Dejeam, D. Tildesley, M. Torrent, and V. Wen-zhe Yu
Siesta: Recent developments and applications

Siesta: Recent developments and applications

A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J.. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V.. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayor, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Wen-zhe Yu, and J. Junquera

2017

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

Nano Letters

V. Obersteiner, G. Huhs, N. Papior, and E. Zojer
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj Computational Materials

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler
Challenges in large scale quantum mechanical calculations

Wiley Interdisciplinary Reviews: Computational Molecular Science

L. E. Ratcliff, S. Mohr, G. Huhs, T. Deutsch, M. Masella, and L. Genovese

2016

Towards a Common Format for Computational Materials Science Data

Psi-k Scientific Highlight Of The Month

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler

2014

SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization

Journal of Physics: Condensed Matter

L. Lin, A. Garcia, G. Huhs, and C. Yang
SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation

Bulletin of the American Physical Society

L. Lin, G. Huhs, A. Garcia, and C. Yang
MBPT calculations with ABINIT

Bulletin of the American Physical Society

M. Giantomassi, G. Huhs, D. Waroquiers, and X. Gonze

2013

Impact of Vacancies on Diffusive and Pseudodiffusive Electronic Transport in Graphene

Crystals

A. Cresti, T. Louvet, F. Ortmann, D. Van Tuan, P. Lenarczyk, G. Huhs, and S. Roche

Pàgines