Band structure diagram paths based on crystallography

Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka

Computational Materials Science, 2017, 128, 140-184 DOI:10.1016/j.commatsci.2016.10.015

AiiDA: automated interactive infrastructure and database for computational science

G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky

Computational Materials Science, 2016,111, 218 125137 DOI:10.1016/j.commatsci.2015.09.013

Accurate tight-binding Hamiltonians for two-dimensional and layered materials

L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, M. Buongiorno Nardelli

Phys. Rev. B, 2016,93, 125137 DOI: 10.1103/PhysRevB.93.125137

Ab initio study of electron-phonon coupling in rubrene

P. Ordejon, D. Boskovic, M. Panhans, F. Ortmann.

Physical Review B, 2017, 96, 035202 DOI: 10.1103/PhysRevB.96.035202

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices

M. Lass, S. Mohr, H. Wiebeler, R. D. Kuhne, C. Plessl,

Conference Proceedings PASC18, 2018 DOI: 10.1145/3218176.3218231

Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory

U. Alekseeva, G. Michalicek, D. Wortmann, S. Blügel

In: Aldinucci M., Padovani L., Torquati M. (eds) Euro-Par 2018: Parallel Processing. Euro-Par 2018.

Lecture Notes in Computer Science, 2018, 11014. DOI: 10.1007/978-3-319-96983-1_52