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Title: Advanced capabilities for materials modelling with Quantum ESPRESSO

Abstract

Quantum 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. Quantum 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.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [4];  [6];  [7];  [8];  [9];  [9];  [10];  [11];  [11];  [12];  [13];  [14];  [15]; ORCiD logo [16];  [17] more »;  [18];  [19];  [20];  [21];  [13]; ORCiD logo [22]; ORCiD logo [6];  [23];  [24];  [25];  [26];  [9];  [27];  [9];  [28];  [29];  [30];  [20];  [31];  [32]; ORCiD logo [6];  [20];  [33];  [34]; ORCiD logo [9];  [35];  [36];  [37];  [38]; ORCiD logo [24] « less
  1. Univ. of Udine, Udine (Italy). Dept. of Mathematics, Computer Science, and Physics
  2. Univ. della Svizzera Italiana, Lugano (Switzerland). Inst. of Computational Sciences; Federal Inst. of Technology, Lausanne (Switzerland). Theory and Simulation of Materials (THEOS), and National Centre for COmputational Design and Discovery of Novel Materials (MARVEL)
  3. Leipzig Univ., Leipzig (Germany). Wilhelm-Ostwald-Inst. of Physical and Theoretical Chemistry
  4. Sorbonne Univ., Paris (France). IMMPMC, UMR CNRS
  5. Univ. of North Texas, Denton, TX (United States). Dept. of Chemisty; Univ. of North Texas, Denton, TX (United States). Dept. of Physics
  6. Princeton Univ., NJ (United States). Dept. of Chemistry
  7. CINECA, Bologna (Italy)
  8. National Research Council (CNR), Milano (Italy). Inst. of Molecular Science and Technologies (ISTM)
  9. Federal Inst. of Technology, Lausanne (Switzerland). Theory and Simulation of Materials (THEOS), and National Centre for COmputational Design and Discovery of Novel Materials (MARVEL)
  10. Univ. of Udine, Udine (Italy). Dept. of Mathematics, Computer Science, And Physics
  11. SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy); Consiglio Nazionale delle Ricerche, Inst. Officina dei Materiali (Italy). CNR-IOM Democritos
  12. SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)
  13. Cornell Univ., Ithaca, NY (United States). Baker Lab., Dept. of Chemistry and Chemical Biology
  14. CNR Istituto Nanoscienze, Modeno (Italy)
  15. Univ. of Lincoln (UK) College of Science, School of Mathematics and Physics
  16. UNiv. delgi Studi di Milano, Milano (Italy). Dipartmento di Fisica
  17. Ecole Polytechnique, Palaiseau (France). Lab. des Solides Irradies
  18. Intl Centre for Theoretical Physics (ICTP), Trieste (Italy)
  19. Univ. Paderborn, Paderborn (Germany). Dept. Physik
  20. Univ. of Oxford (United Kingdom). Dept. of Materials
  21. Sorbonne Univ., Paris (France). IMPMC, UMR CNRS; SISSA-Scuola Internazionale Superiore di Studi Avanzati, Triste (Italy)
  22. Inst. for Solid State Physics, Kashiwa (Japan)
  23. Jozef Stefan Inst. (IJS), Ljubljana (Slovenia). Dept. of Physical and Organic Chemistry
  24. SISSA-Scuola Internazionale Superiore di Studi Avanzati, Triste (Italy)
  25. Sorbonne Univ., Paris (France). IMPMC, UMR CNRS
  26. Univ. di Padova, Padova (Italy). Dipartmento di Fisica e Astronomia
  27. Univ. di Roma La Sapienza, Roma (Italy). Dipartmento di Fisica
  28. Vietnam Academy of Science and Technology, Hanoi (Vietnam). Inst. of Physics
  29. Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Chemistry
  30. Sorbonne Univ., Paris (France), IMPMC, UMR CNRS
  31. Univ. de Lorraine, Vandoeuvre-les-Nancy (France)
  32. Orionis Biosciences, Newton, MA (United States)
  33. Univ. of Zurich (Switzerland). Inst. fur Chimie; Ecole Normale Superieure, Paris (France). Dept. de Chimie
  34. Univ. Paris-Saclay, Gif-sur-Yvette (France). SPEC, CEA, CNRS
  35. Wake Forest Univ., Winston-Salem, NC (United States). Dept. of Physics
  36. Univ. di Padova, Padova (Italy). Dept. di Fisica e Astronomia; Consiglio Nazionale delle Ricerche (Italy). Inst. Officina dei Materiali, CNR-IOM Democritos
  37. Univ. Paris-Saclay, Palaiseau (France). Ecole Polytechnique, Lab. des Solides Irradies
  38. Temple Univ., Philadelphia, PA (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1523470
Grant/Contract Number:  
AC02-06CH11357; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 46; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H-Y, Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H-V, Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., and Baroni, S. Advanced capabilities for materials modelling with Quantum ESPRESSO. United States: N. p., 2017. Web. doi:10.1088/1361-648X/aa8f79.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H-Y, Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H-V, Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., & Baroni, S. Advanced capabilities for materials modelling with Quantum ESPRESSO. United States. doi:10.1088/1361-648X/aa8f79.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H-Y, Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H-V, Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., and Baroni, S. Fri . "Advanced capabilities for materials modelling with Quantum ESPRESSO". United States. doi:10.1088/1361-648X/aa8f79. https://www.osti.gov/servlets/purl/1523470.
@article{osti_1523470,
title = {Advanced capabilities for materials modelling with Quantum ESPRESSO},
author = {Giannozzi, P. and Andreussi, O. and Brumme, T. and Bunau, O. and Buongiorno Nardelli, M. and Calandra, M. and Car, R. and Cavazzoni, C. and Ceresoli, D. and Cococcioni, M. and Colonna, N. and Carnimeo, I. and Dal Corso, A. and de Gironcoli, S. and Delugas, P. and DiStasio, R. A. and Ferretti, A. and Floris, A. and Fratesi, G. and Fugallo, G. and Gebauer, R. and Gerstmann, U. and Giustino, F. and Gorni, T. and Jia, J. and Kawamura, M. and Ko, H-Y and Kokalj, A. and Küçükbenli, E. and Lazzeri, M. and Marsili, M. and Marzari, N. and Mauri, F. and Nguyen, N. L. and Nguyen, H-V and Otero-de-la-Roza, A. and Paulatto, L. and Poncé, S. and Rocca, D. and Sabatini, R. and Santra, B. and Schlipf, M. and Seitsonen, A. P. and Smogunov, A. and Timrov, I. and Thonhauser, T. and Umari, P. and Vast, N. and Wu, X. and Baroni, S.},
abstractNote = {Quantum 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. Quantum 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.},
doi = {10.1088/1361-648X/aa8f79},
journal = {Journal of Physics. Condensed Matter},
number = 46,
volume = 29,
place = {United States},
year = {2017},
month = {9}
}

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Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Method for the fast evaluation of Fock exchange for nonlocalized wave functions
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Maximally localized generalized Wannier functions for composite energy bands
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Computation of Mössbauer isomer shifts from first principles
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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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Turbo charging time-dependent density-functional theory with Lanczos chains
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First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
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Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
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Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
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Electronic excitations: density-functional versus many-body Green’s-function approaches
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Berry Phase Correction to Electron Density of States in Solids
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Orbital Magnetization in Periodic Insulators
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Reproducibility in density functional theory calculations of solids
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Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials
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Green’s-function approach to linear response in solids
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Complete 13 C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces
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Thermoelasticity of Fe 2+ -bearing bridgmanite
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First-Principles Theory of the EPR g Tensor in Solids: Defects in Quartz
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Ab initio theory of the lattice thermal conductivity in diamond
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van der Waals forces in density functional theory: a review of the vdW-DF method
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Electron-phonon interactions from first principles
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Pseudopotential hyperfine calculations through perturbative core-level polarization
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An object-oriented scripting interface to a legacy electronic structure code
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Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV
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The electronic structure of h.c.p. Ytterbium
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Linear optical response of finite systems using multishift linear system solvers
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Mixed-space approach for calculation of vibration-induced dipole-dipole interactions
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Optimal representation of the polarization propagator for large-scale G W calculations
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Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
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Ab initio molecular dynamics with maximally localized Wannier functions
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Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N 2 as a case study
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Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
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Long-range correlation energy calculated from coupled atomic response functions
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Self-consistent continuum solvation for optical absorption of complex molecular systems in solution
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Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
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Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
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Phonons and related crystal properties from density-functional perturbation theory
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Higher-accuracy van der Waals density functional
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The spin–spin zero-field splitting tensor in the projector-augmented-wave method
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Nitrogen split interstitial center ( N − N ) N in GaN: High frequency EPR and ENDOR study
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Electrostatics in periodic boundary conditions and real-space corrections
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Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules
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First-principles theory of orbital magnetization
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New calculation of the numerical value of the lamb shift
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Lattice dynamics of metals from density-functional perturbation theory
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Accurate and Efficient Method for Many-Body van der Waals Interactions
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A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
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Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
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EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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First-principles study of the thermal expansion of Be ( 101 ¯ 0 )
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Electronic-Enthalpy Functional for Finite Systems Under Pressure
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Iterative calculations of dielectric eigenvalue spectra
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Efficient iterative method for calculations of dielectric matrices
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Spin crossover in (Mg,Fe3+)(Si,Fe3+)O3 bridgmanite: Effects of disorder, iron concentration, and temperature
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Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells
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Electronic structure based on the local atomic environment for tight-binding bands
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Adiabatic density-functional perturbation theory
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Phonon hydrodynamics in two-dimensional materials
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yambo: An ab initio tool for excited state calculations
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Ab initio calculation of the linewidth of various phonon modes in germanium and silicon
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SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation
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