312 citations · 1.1k across the 16 of their papers we have counts for
16 papers
density matrix to estimate self-consistent total energy in solids
Adam Hassan Denawi, Fabien Bruneval, Marc Torrent +1
The approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consis…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
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,…
Density functional perturbation theory within non-collinear magnetism
Fabio Ricci, Sergei Prokhorenko, Marc Torrent +2
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivativ…
Ab initio model of optical properties of two-temperature warm dense matter
Bastian Holst, Vanina Recoules, Stephane Mazevet +7
We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ult…
First-principle study of paraelectric and ferroelectric CsHPO including dispersion forces: stability and related vibrational, dielectric and elastic properties
Benoit Van Troeye, Michiel Jan van Setten, Matteo Giantomassi +3
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsHPO, a ferroelectric mater…
Interatomic force constants including the DFT-D dispersion contribution
Benoit Van Troeye, Marc Torrent, Xavier Gonze
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has be…
Stochastic modeling of multiwavelength variability of the classical BL Lac object OJ 287 on timescales ranging from decades to hours
A. Goyal, L. Stawarz, S. Zola +109
We present the results of our power spectral density analysis for the BL Lac object OJ\,287, utilizing the {\it Fermi}-LAT survey at high-energy -rays, {\it Swift}-XRT in X-rays…
Precise effective masses from density functional perturbation theory
Jonathan Laflamme Janssen, Yannick Gillet, Samuel Poncé +3
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema cha…
A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
Tonatiuh Rangel, Damien Caliste, Luigi Genovese +1
We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org…
Primary black hole spin in OJ287 as determined by the General Relativity centenary flare
M. J. Valtonen, S. Zola, S. Ciprini +87
OJ287 is a quasi-periodic quasar with roughly 12 year optical cycles. It displays prominent outbursts which are predictable in a binary black hole model. The model predicted a majo…
Parallel eigensolvers in plane-wave Density Functional Theory
Antoine Levitt, Marc Torrent
We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parall…
Generation of Projector Augmented-Wave atomic data: a 71 elements validated table in the XML format
François Jollet, Marc Torrent, Natalie Holzwarth
A Projector Augmented Wave (PAW) atomic data file is needed to be generated for each element, and plays in the PAW method the role of the pseudopotential file for norm-conserving (…
Hydrogen diffusion in the proton conductor Gd-doped barium cerate
Jessica Hermet, Marc Torrent, François Bottin +2
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by d…
Strong Isotopic Effect in Phase II of Dense Solid Hydrogen and Deuterium
Grégory Geneste, Marc Torrent, François Bottin +1
Quantum nuclear zero-point motions in solid H and D under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations.…
Enhancements to the GW space-time method
L. Steinbeck, A. Rubio, L. Reining +3
We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117,…