This section is dedicated to the usage of the MaX flagship codes and their geographical diffusion among the scientific community.
All Codes Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
All Codes in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
The impact of the MaX flagship codes in the scientific community can be effectively visualized through the maps collected in this section.
In these maps, there are reported records of peer-reviewed papers citing the MaX flagship codes, divided by country both worldwide and in Europe. In the case of multiple authors from the same countries, the publication is counted once for each country. Source: Web of Science. Maps generated with Datawrapper.
Quantum ESPRESSO Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Quantum ESPRESSO in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Reference papers
“Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials” P. Giannozzi et al., J.Phys.:Condens.Matter 21, 395502 (2009)
http://dx.doi.org/10.1088/0953-8984/21/39/395502
“Advanced capabilities for materials modelling with Quantum ESPRESSO” P. Giannozzi et al., J.Phys.:Condens.Matter 29, 465901 (2017)
https://doi.org/10.1088/1361-648X/aa8f79
Siesta Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Siesta in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Reference papers
“The SIESTA method for ab initio order-N materials simulation” J. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)
https://doi.org/10.1088/0953-8984/14/11/302
“Density-functional method for nonequilibrium electron transport” M. Brandbyge et al., Phys. Rev. B 65, 165401 (2002)
https://doi.org/10.1103/PhysRevB.65.165401
“The Siesta method: developments and applicability” E. Artacho et al., J. Phys.: Condens. Matter 20, 064208 (2008).
https://doi.org/10.1088/0953-8984/20/6/064208
“Improvements on non-equilibrium and transport Green function techniques: the next-generation TranSiesta” N. Papior et al., Comp. Phys. Comm., 212 (2017)
https://doi.org/10.1016/j.cpc.2016.09.022
“Siesta: Recent developments and applications” A. García et al., J. Chem. Phys. 152, 204108 (2020)
https://doi.org/10.1063/5.0005077
Yambo Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Yambo in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Reference papers
“Yambo: an ab initio tool for excited state calculations”, A. Marini et al., Comp. Phys. Comm. 144, 180 (2009).
https://doi.org/10.1016/j.cpc.2009.02.003
"Many-body perturbation theory calculations using the yambo code”, D. Sangalli et al., J. Phys.: Condens. Matter 31, 325902 (2019).
https://doi.org/10.1088/1361-648X/ab15d0
CP2K Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
CP2K in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Reference paper
“QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves” J. VandeVondele et al., Comp. Phys. Comm 167, 2 (2005)
https://doi.org/10.1016/j.cpc.2004.12.014
BigDFT Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
BigDFT in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Reference papers
“Daubechies wavelets as a basis set for density functional pseudopotential calculations” L. Genovese et al., J. Chem. Phys. 129, 014109 (2008)
https://doi.org/10.1063/1.2949547
“Wavelets for electronic structure calculations” T. Deutsch et al., Journées des Neutrons (JDN) 18, 33 (2011)
https://doi.org/10.1051/sfn/201112004
“Daubechies wavelets for linear scaling density functional theory” S. Mohr et al., J. Chemical Physics 140, 204110 (2014)
https://doi.org/10.1063/1.4871876
“Accurate and efficient linear scaling DFT calculations with universal applicability” S. Mohr et al., Phys. Chem. Chem. Phys. 17 (2015)
https://doi.org/10.1039/C5CP00437C
“Efficient computation of sparse matrix functions for large-scale electronic structure calculations: the CHESS library” S. Mohr et al., J. Chem. Theory Comput. 13, 4684 (2017)
https://doi.org/10.1021/acs.jctc.7b00348
“Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis” S. Mohr et al., J. Chem. Theory Comput. 13, 4079 (2017)
https://doi.org/10.1021/acs.jctc.7b00291
“Linear scaling DFT calculations for large Tungsten systems using an optimized local basis” S. Mohr et al., Nuclear Materials and Energy 15, 64-70 (2018)
https://doi.org/10.1016/j.nme.2018.01.002
AiiDA Worldwide
Geographic distribution all over the world of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
AiiDA in Europe
Geographic distribution in Europe of authors’ affiliation in peer-reviewed publications in the period 2019-2021.
Reference papers
“AiiDA: automated interactive infrastructure and database for computational science” G. Pizzi et al., Comp. Mat. Sci. 111 (2015)
https://doi.org/10.1016/j.commatsci.2015.09.013
“AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance” S. P. Huber et al., Sci. Data 7, 300 (2020)
https://doi.org/10.1038/s41597-020-00638-4