Advanced capabilities for materials modelling with Quantum ESPRESSO

P Giannozzi; O Andreussi; T Brumme; O Bunau; M Buongiorno Nardelli; M Calandra; R Car; C Cavazzoni; D Ceresoli; M Cococcioni; N Colonna; I Carnimeo; A Dal Corso; S de Gironcoli; P Delugas; R A DiStasio; A Ferretti; A Floris; G Fratesi; G Fugallo; R Gebauer; U Gerstmann; F Giustino; T Gorni; J Jia; M Kawamura; H-Y Ko; A Kokalj; E Küçükbenli; M Lazzeri; M Marsili; N Marzari; F Mauri; N L Nguyen; H-V Nguyen; A Otero-de-la-Roza; L Paulatto; S Poncé; D Rocca; R Sabatini; B Santra; M Schlipf; A P Seitsonen; A Smogunov; I Timrov; T Thonhauser; P Umari; N Vast; X Wu; S Baroni

doi:10.1088/1361-648x/aa8f79

journal article Oct 24, 2017

Advanced capabilities for materials modelling with Quantum ESPRESSO

O Andreussi T Brumme O Bunau M Buongiorno Nardelli M Calandra R Car C Cavazzoni D Ceresoli M Cococcioni N Colonna I Carnimeo A Dal Corso S de Gironcoli P Delugas R A DiStasio A Ferretti A Floris G Fratesi

G Fugallo R Gebauer U Gerstmann F Giustino T Gorni J Jia M Kawamura

H-Y Ko

A Kokalj E Küçükbenli M Lazzeri M Marsili N Marzari F Mauri N L Nguyen H-V Nguyen A Otero-de-la-Roza L Paulatto S Poncé D Rocca R Sabatini B Santra M Schlipf A P Seitsonen A Smogunov I Timrov

T Thonhauser P Umari N Vast X Wu S Baroni

Journal of Physics: Condensed Matter Vol. 29 No. 46 pp. 465901 · IOP Publishing

View at Publisher Save 10.1088/1361-648x/aa8f79

Abstract

Abstract

Q
uantum
ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Q
uantum
ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

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References

215

[1]

Inhomogeneous Electron Gas

P. Hohenberg, W. Kohn

Physical Review 1964 10.1103/physrev.136.b864

[2]

Kohn Phys. Rev. (1965) 10.1103/physrev.140.a1133

[3]

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt

Physical Review B 1990 10.1103/physrevb.41.7892

[4]

Projector augmented-wave method

P. E. Blöchl

Physical Review B 1994 10.1103/physrevb.50.17953

[5]

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman et al.

Science 2016 10.1126/science.aad3000

[6]

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al.

Journal of Physics: Condensed Matter 2009 10.1088/0953-8984/21/39/395502

[7]

Lin J. Chem. Theory Comput. (2016) 10.1021/acs.jctc.6b00092

[8]

Jia

[9]

Berland Rep. Prog. Phys. (2015) 10.1088/0034-4885/78/6/066501

[10]

Grimme J. Comput. Chem. (2006) 10.1002/jcc.20495

[11]

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Alexandre Tkatchenko, Matthias Scheffler

Physical Review Letters 2009 10.1103/physrevlett.102.073005

[12]

Becke J. Chem. Phys. (2007) 10.1063/1.2795701

[13]

Johnson (2017)

[14]

Sclauzero Phys. Rev. B (2013) 10.1103/physrevb.87.085108

[15]

Himmetoglu Phys. Rev. B (2011) 10.1103/physrevb.84.115108

[16]

Dal Corso Phys. Rev. B (2010) 10.1103/physrevb.82.075116

[17]

Dal Corso Phys. Rev. B (2012) 10.1103/physrevb.86.085135

[18]

Andreussi J. Chem. Phys. (2012) 10.1063/1.3676407

[19]

Andreussi Phys. Rev. B (2014) 10.1103/physrevb.90.245101

[20]

Timrov J. Chem. Phys. (2015) 10.1063/1.4905604

[21]

Walker Phys. Rev. Lett. (2006) 10.1103/physrevlett.96.113001

[22]

Rocca J. Chem. Phys. (2008) 10.1063/1.2899649

[23]

Malcioğlu Comput. Phys. Commun. (2011) 10.1016/j.cpc.2011.04.020

[24]

Ge Comput. Phys. Commun. (2014) 10.1016/j.cpc.2014.03.005

[25]

Timrov Phys. Rev. B (2013) 10.1103/physrevb.88.064301

[26]

Timrov Phys. Rev. B (2015) 10.1103/physrevb.91.139901

[27]

Timrov Comput. Phys. Commun. (2015) 10.1016/j.cpc.2015.05.021

[28]

Poncé Comput. Phys. Commun. (2016) 10.1016/j.cpc.2016.07.028

[29]

Umari Phys. Rev. B (2009) 10.1103/physrevb.79.201104

[30]

Umari Phys. Rev. B (2010) 10.1103/physrevb.81.115104

[31]

Schlipf "SternheimerGW" (2017)

[32]

Dal Corso

[33]

Paulatto Phys. Rev. B (2013) 10.1103/physrevb.87.214303

[34]

Fugallo Phys. Rev. B (2013) 10.1103/physrevb.88.045430

[35]

Varini Comput. Phys. Commun. (2013) 10.1016/j.cpc.2013.03.003

[36]

Barnes Comput. Phys. Commun. (2017) 10.1016/j.cpc.2017.01.008

[37]

Dal Corso

[38]

Dal Corso Comput. Mater. Sci. (2015) 10.1016/j.commatsci.2014.07.043

[39]

Castelli

[40]

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steve Plimpton

Journal of Computational Physics 1995 10.1006/jcph.1995.1039

[41]

Ma Comput. Phys. Commun. (2015) 10.1016/j.cpc.2015.04.024

[42]

Ceriotti Comput. Phys. Commun. (2014) 10.1016/j.cpc.2013.10.027

[43]

Wu Phys. Rev. B (2009) 10.1103/physrevb.79.085102

[44]

DiStasio J. Chem. Phys. (2014) 10.1063/1.4893377

[45]

Ko J. Chem. Theory Comput.

[46]

Carnimeo

[47]

Marsili Phys. Rev. B (2013) 10.1103/physrevb.87.205110

[48]

Paier J. Chem. Phys. (2005) 10.1063/1.1926272

[49]

Damle J. Chem. Theory Comput. (2015) 10.1021/ct500985f

[50]

Damle SIAM J. Sci. Comput. (2017)

Showing 50 of 215 references

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Metrics

6,863

Citations

215

References

Details

Published: Oct 24, 2017
Vol/Issue: 29(46)
Pages: 465901
License: View

Authors

M Buongiorno Nardelli

Funding

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung Award: MARVEL

Division of Materials Research Award: DMR-1120296

Leverhulme Trust Award: RL-2012-001

Office of Science Award: DE-AC02-06CH11357

U.S. Department of Defense Award: N00014-11-1-0136

H2020 Research Infrastructures Award: 676531

PASC Platform for Advanced Scientific Computing

Cite This Article

P Giannozzi, O Andreussi, T Brumme, et al. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), 465901. https://doi.org/10.1088/1361-648x/aa8f79

Advanced capabilities for materials modelling with Quantum ESPRESSO

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