All genres
2024
Journal Article
Electronic structure software engineering ,
Electronic Structure 6 (4), 042501 (2024)
2023
Journal Article
Shared metadata for data-centric materials science
M. J. T. Oliveira, , , , , , , , , , , , , , , ,
, , , , , , , , , , , , , , , , , , Scientific Data 10 (1), 626 (2023)
2021
Journal Article
First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters ,
Computational & Theoretical Chemistry 1204, 113372 (2021)
2020
Journal Article
The CECAM electronic structure library and the modular software development paradigm
M. J. T. Oliveira, , , , , , , , , , , , , , , , , , , , , , M. Lüders, , , , , , , , , , , N. Tancogne-Dejean, , ,
The Journal of Chemical Physics 153 (2), 024117 (2020)
Journal Article
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N. Tancogne-Dejean, M. J. T. Oliveira, , H. Appel, , , F. Buchholz, , , , U. de Giovannini, , F. G. Eich, , , , , H. Hübener, R. Jestädt, J. Jornet-Somoza, , , M. Lüders, , , , , , , S. Sato, C. Schäfer, I. Theophilou, , A. Rubio
The Journal of Chemical Physics 152 (12), 124119 (2020)
2019
Journal Article
Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications
Advances in Physics 68 (4), 225–333 (2019)
2018
Journal Article
Recent developments in libxc — A comprehensive library of functionals for density functional theory , ,
SoftwareX 7, 1–5 (2018)
2017
Journal Article
Self-consistent DFT + U method for real-space time-dependent density functional theory calculations
Physical Review B 96 (24), 245133 (2017)
Journal Article
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats , , , , , ,
Npj Computational Materials 3, UNSP 46 (2017)