616 citations · 1.3k across the 6 of their papers we have counts for
7 papers
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade +31
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of…
Real-time solutions of coupled Ehrenfest-Maxwell-Pauli-Kohn-Sham equations: fundamentals, implementation, and nano-optical applications
René Jestädt, Michael Ruggenthaler, Micael J. T. Oliveira +2
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quan…
Finite-Size Effects in the Absorption Spectra of a Single-Wall Carbon Nanotube
Jaime Silva, Micael J T Oliveira, Senentxu Lanceros-Mendez +1
The determination of the optical spectrum of single-wall carbon nanotubes (SWCNTs) is essential for the development of opto-electronic components and sensors with application in ma…
Optical and magnetic excitations of metal-encapsulating Si cages: A systematic study by time-dependent density functional theory
Micael J. T. Oliveira, Paulo V. C. Medeiros, José R. F. Sousa +2
Systematic study of the optical and magnetic excitations of twelve MSi and four MSi transition metal encapsulating Si cages has been carried out by employing real tim…
Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory
David Waroquiers, Aurélien Lherbier, Anna Miglio +6
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) func…
Libxc: a library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques, Micael J. T. Oliveira, Tobias Burnus
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state…