Precision and efficiency in solid-state pseudopotential calculations
Precision and efficiency in solid-state pseudopotential calculations
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari
npj Computational Materials 4, 71 (2018) 10.1038/s41524-018-0127-2
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
V. Wen-zheYua, F. Corsetti, A. García, W. P.Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, Á. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum
Computer Physics Communications, 2018, 222, pp 267-285. 10.1016/j.cpc.2017.09.007
Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.
Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.
S. Pittalis, D. Varsano, A. Delgado, C. A. Rozzi
European Physical Journal B, 2018, 91, p 187 10.1140/epjb/e2018-90143-4