Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

W. Dawson, A. Degomme, M. Stella, T. Nakajima, L. E. Ratcliff, and L. Genovese

WIREs Computational Molecular Science 12, 3 (2021) DOI: 10.1002/wcms.1574

At SC21, Experts Ask: Can Fast HPC Be Green?

D. Cesarini (CINECA)

HPCWire article

Bandgap Engineering of Graphene Nanoribbons by Control over Structural Distortion

Y. Hu, P. Xie, M. De Corato, A. Ruini, S. Zhao, F. Meggendorfer, L. Arnt Straas, L. Rondin, P. Simon, J. Li, J. J. Finley, M. R. Hansen, J.-S. Lauret, ́ E. Molinari, X. Feng, J. V. Barth, C.-A. Palma, D. Prezzi, K. Müllen, and A. Narita

J. Am. Chem. Soc. 140, 25, 7803–7809 (2018) DOI:10.1021/jacs.8b02209

Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach

D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F. Xu, Y. Mai, X. Feng, K. Müllen, E.Molinari, and C. Casiraghi

Phys. Rev. B 100, 045406 (2019) DOI:10.1103/PhysRevB.100.045406

Wannier90 as a community code: new features and applications

G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J. M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi, and J. R. Yates

J. Phys. Cond. Matt. 32, 165902 (2020) DOI:10.1088/1361-648X/ab51ff

Gauge optimization of time series for thermal-transport simulations

A. Marcolongo, L. Ercole, and S. Baroni

J. Chem. Theory Comput. 16, 5, 3352–3362 (2020) DOI:10.1021/acs.jctc.9b01174

Koopmans compliance: a functional theory for spectral properties

A. Ferretti, N. Colonna, N. Nguyen, and N. Marzari

APS March Meeting 2019, abstract id.S18.009

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

G. Pizzi, A. Togo, and B. Kozinsky

MRS Bulletin 43, 696 (2018) DOI: 10.1557/mrs.2018.203

Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud

G. Pizzi

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–24 DOI: 10.1007/978-3-319-42913-7_64-1

Materials Informatics: Overview

N. Marzari

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2019), 1–7 DOI: 10.1007/978-3-319-42913-7_92-1