TY - JOUR
T1 - The Abinitproject: Impact, environment and recent developments
JF - Computer Physics Communications
Y1 - 2020/01//
SP - 107042
A1 - Xavier Gonze
A1 - Bernard Amadon
A1 - Gabriel Antonius
A1 - Frédéric Arnardi
A1 - Lucas Baguet
A1 - Jean-Michel Beuken
A1 - Jordan Bieder
A1 - François Bottin
A1 - Johann Bouchet
A1 - Eric Bousquet
A1 - Nils Brouwer
A1 - Fabien Bruneval
A1 - Guillaume Brunin
A1 - Théo Cavignac
A1 - Jean-Baptiste Charraud
A1 - Wei Chen
A1 - Michel Côté
A1 - Stefaan Cottenier
A1 - Jules Denier
A1 - Grégory Geneste
A1 - Philippe Ghosez
A1 - Matteo Giantomassi
A1 - Yannick Gillet
A1 - Olivier Gingras
A1 - Donald R. Hamann
A1 - Geoffroy Hautier
A1 - Xu He
A1 - Nicole Helbig
A1 - Natalie Holzwarth
A1 - Yongchao Jia
A1 - François Jollet
A1 - William Lafargue-Dit-Hauret
A1 - Kurt Lejaeghere
A1 - Miguel A.L. Marques
A1 - Alexandre Martin
A1 - Cyril Martins
A1 - Henrique P.C. Miranda
A1 - Francesco Naccarato
A1 - Kristin A. Persson
A1 - Guido Petretto
A1 - Valentin Planes
A1 - Yann Pouillon
A1 - Sergei Prokhorenko
A1 - Fabio Ricci
A1 - Gian-Marco Rignanese
A1 - Aldo H. Romero
A1 - Michael Marcus Schmitt
A1 - Marc Torrent
A1 - Michiel J. van Setten
A1 - Benoit Van Troeye
A1 - , Matthieu J. Verstraete
A1 - Gilles Zérah
A1 - Josef W. Zwanziger
AB - Abinit is a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles, numerous properties including total energy, electronic structure, vibrational and thermodynamic properties, different dielectric and non-linear optical properties, and related spectra. In the special issue to celebrate the 40th anniversary of CPC, published in 2009, a detailed account of Abinit was included [Gonze et al. (2009)], and has been amply cited. The present article comes as a follow-up to this 2009 publication. It includes an analysis of the impact that Abinit has had, through for example the bibliometric indicators of the 2009 publication. Links with several other computational materials science projects are described. This article also covers the new capabilities of Abinit that have been implemented during the last three years, complementing a recent update of the 2009 article published in 2016. Physical and technical developments inside the abinit application are covered, as well as developments provided with the Abinit package, such as the multibinit and a-tdep projects, and related Abinit organization developments such as AbiPy . The new developments are described with relevant references, input variables, tests, and tutorials.
VL - 248
JO - Computer Physics Communications
ER -
TY - JOUR
T1 - High-throughput density-functional perturbation theory phonons for inorganic materials
JF - Scientific Data
Y1 - 2018/05//
SP - 180065
A1 - Guido Petretto
A1 - Shyam S. Dwaraknath
A1 - Henrique P.C. Miranda
A1 - Donald Winston
A1 - Matteo Giantomassi
A1 - , Michiel J. van Setten
A1 - Xavier Gonze
A1 - Kristin A. Persson
A1 - Geoffroy Hautier
A1 - Gian-Marco Rignanese
AB - The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.
VL - 5
JO - Sci. Data
ER -
TY - JOUR
T1 - Metal phosphides as potential thermoelectric materials
JF - Journal of Materials Chemistry C
Y1 - 2017/11//
SP - 12441
EP - 12456
A1 - Jan-Hendrik Pöhls
A1 - Alireza Faghaninia
A1 - Guido Petretto
A1 - Umut Aydemir
A1 - Francesco Ricci
A1 - Guodong Li
A1 - Max Wood
A1 - Saneyuki Ohno
A1 - Geoffroy Hautier
A1 - G. Jeffrey Snyder
A1 - Gian-Marco Rignanese
A1 - Anubhav Jain
A1 - Mary Anne White
AB - There still exists a crucial need for new thermoelectric materials to efficiently recover waste heat as electrical energy. Although metal phosphides are stable and can exhibit excellent electronic properties, they have traditionally been overlooked as thermoelectrics due to expectations of displaying high thermal conductivity. Based on high-throughput computational screening of the electronic properties of over 48 000 inorganic compounds, we find that several metal phosphides offer considerable promise as thermoelectric materials, with excellent potential electronic properties (e.g. due to multiple valley degeneracy). In addition to the electronic band structure, the phonon dispersion curves of various metal phosphides were computed indicating low-frequency acoustic modes that could lead to low thermal conductivity. Several metal phosphides exhibit promising thermoelectric properties. The computed electronic and thermal properties were compared to experiments to test the reliability of the calculations indicating that the predicted thermoelectric properties are semi-quantitative. As a complete experimental study of the thermoelectric properties in MPs, cubic-NiP2 was synthesized and the low predicted lattice thermal conductivity (∼1.2 W m−1 K−1 at 700 K) was confirmed. The computed Seebeck coefficient is in agreement with experiments over a range of temperatures and the phononic dispersion curve of c-NiP2 is consistent with the experimental heat capacity. The predicted high thermoelectric performance in several metal phosphides and the low thermal conductivity measured in NiP2 encourage further investigations of thermoelectric properties of metal phosphides.
VL - 5
IS - 47
JO - J. Mater. Chem. C
ER -
TY - JOUR
T1 - FireWorks: a dynamic workflow system designed for high-throughput applications
JF - Concurrency and Computation: Practice and Experience
Y1 - 2015/12//
SP - 5037
EP - 5059
A1 - Anubhav Jain
A1 - Shyue Ping Ong
A1 - Wei Chen
A1 - Bharat Medasan
A1 - Xiaohui Qu
A1 - Michael Kocher
A1 - Miriam Brafman
A1 - Guido Petretto
A1 - Gian-Marco Rignanese
A1 - Geoffroy Hautier
A1 - Daniel Gunter
A1 - Kristin A. Persson
AB - This paper introduces FireWorks, a workflow software for running high-throughput calculation workflows at supercomputing centers. FireWorks has been used to complete over 50 million CPU-hours worth of computational chemistry and materials science calculations at the National Energy Research Supercomputing Center. It has been designed to serve the demanding high-throughput computing needs of these applications, with extensive support for (i) concurrent execution through job packing, (ii) failure detection and correction, (iii) provenance and reporting for long-running projects, (iv) automated duplicate detection, and (v) dynamic workflows (i.e., modifying the workflow graph during runtime). We have found that these features are highly relevant to enabling modern data-driven and high-throughput science applications, and we discuss our implementation strategy that rests on Python and NoSQL databases (MongoDB). Finally, we present performance data and limitations of our approach along with planned future work.
VL - 27
IS - 17
JO - Concurrency Computat.: Pract. Exper.
ER -