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Title: Advanced capabilities for materials modelling with Quantum ESPRESSO

Journal Article · · Journal of Physics. Condensed Matter
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  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
+ Show Author Affiliations

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.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-06CH11357; AC02-05CH11231
OSTI ID:
1523470
Journal Information:
Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 46 Vol. 29; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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Physical properties of hexagonal BaPtAs with noncentrosymmetric SrPtSb-type and centrosymmetric YPtAs-type crystal structures: Effects of spin-orbit coupling journal November 2019
Electronic Transport Properties of Silicane Determined from First Principles journal September 2019
Short hydrogen bonds enhance non-aromatic protein-related fluorescence posted_content February 2021
Bulk Fermi Surfaces of the Dirac Type-II Semimetallic Candidates M Al 3 (Where M = V , Nb, and Ta) journal May 2018
Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics journal January 2020
Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data journal January 2020
How to resolve a phonon-associated property into contributions of basic phonon modes journal August 2019
Structural, electronic, and electromechanical properties of MoSSe/blue phosphorene heterobilayer journal November 2019
Ultrathin Films of Superconducting Metals as a Platform for Topological Superconductivity journal November 2018
Adatom-dependent superconducting transition temperature in monolayer graphene journal October 2019
Lead sulfide; a new candidate for optoelectronics applications in the ultra violet spectral range journal September 2019
Electronic Structure of Intermetallic Antiferromagnet GdNiGe journal May 2019
Microscopic characterization of the superconducting gap function in Sn 1 − x In x Te journal January 2020
Ultrafast relaxation dynamics of highly excited hot electrons in silicon journal July 2019
High-resolution resonant excitation of NV centers in 6 H − SiC : A matrix for quantum technology applications journal November 2019
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Core Level Spectra of Organic Molecules Adsorbed on Graphene journal March 2018
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator journal March 2018
PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science journal August 2018
Absorption Cross-Section and Near-Field Enhancement in Finite-Length Carbon Nanotubes in the Terahertz-to-Optical Range journal September 2009
Nano-mechanical properties of Fe-Mn-Al-C lightweight steels journal June 2018
Effect of in, ga and al heavy doping on electronic structure of zno: first principle calculation journal January 2019
Enhanced electron–phonon scattering in Janus MoSSe journal November 2019
Structural, electronic, vibrational, and superconducting properties of hydrogenated chlorine journal August 2018
Strong acoustic plasmons in chemically doped graphene induced by a nearby metal surface journal November 2019
Electron-phonon properties, structural stability, and superconductivity of doped antimonene journal February 2019
Phonon propagation scale and nanoscale order in vitreous silica from Raman spectroscopy text January 2019
Uniaxial negative thermal expansion in the mullite- and borax-type PbAlBO4 polymorphs journal September 2019
Theory of thermoelectricity in Mg 3 Sb 2 with an energy- and temperature-dependent relaxation time journal December 2018
The effect of energy-dependent electron scattering on thermoelectric transport in novel topological semimetal CoSi journal November 2018
Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO 3 journal March 2019
Probing interlayer excitons in a vertical van der Waals p-n junction using a scanning probe microscopy technique journal January 2019
Strongly tunable anisotropic thermal transport in MoS 2 by strain and lithium intercalation: first-principles calculations journal March 2019
Designing functional ferroelectric interfaces from first-principles: dipoles and band bending at oxide heterojunctions journal November 2019
Quantum Crystallography: Current Developments and Future Perspectives text January 2018
Thermoelectric and electronic properties of chromium substituted tetrahedrite journal February 2019
Coulomb effects on topological band inversion in the moiré of WSe 2 /BAs heterobilayer journal September 2019
Benchmarking vdW-DF first-principles predictions against Coupled Electron-Ion Monte Carlo for high-pressure liquid hydrogen journal February 2019
Fermi Surface Nesting and Phonon Frequency Gap Drive Anomalous Thermal Transport journal October 2018
Enhanced Electron-Phonon Interaction in Multivalley Materials journal August 2019
Improvement of the thermoelectric properties of a MoO 3 monolayer through oxygen vacancies journal January 2019
Superconductivity in tin selenide under pressure journal November 2019
Mobility of two-dimensional materials from first principles in an accurate and automated framework journal November 2018
EDISON‐DATA: A flexible and extensible platform for processing and analysis of computational science data journal July 2019
Polarons from First Principles, without Supercells journal June 2019
Ab initio dielectric response function of diamond and other relevant high pressure phases of carbon journal November 2019
Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials journal December 2018
Unravelling electrocatalytic properties of metal porphyrin-like complexes hosted in graphene matrices journal February 2020
Nature of electronic states of substitutional nitrogen in anatase supercell: a DFT study journal May 2019
Electronic band structure of Two-Dimensional WS 2 /Graphene van der Waals Heterostructures journal April 2018
Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO 3 and PbTiO 3 Using Density Functional Theory journal September 2019
Theoretical assessment of the structure and stability of the λ phase of nitrogen journal September 2019
Experimental observation of high thermal conductivity in boron arsenide journal July 2018
An efficient hybrid orbital representation for quantum Monte Carlo calculations text January 2018
Continuum models of the electrochemical diffuse layer in electronic-structure calculations journal January 2019
Raman spectrum of layered jacutingaite (Pt 2 HgSe 3 ) crystals—Experimental and theoretical study journal November 2019
Density functional investigation of oxygen reduction reaction on Pt 3 Pd alloy electrocatalyst journal January 2020
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials journal February 2020
Energy-loss function for monolayer phosphorene journal July 2018
Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO 2 journal November 2019
Suppressing X‐Migrations and Enhancing the Phase Stability of Cubic FAPbX 3 (X = Br, I) journal July 2019
Modulation of Molecular Spatial Distribution and Chemisorption with Perforated Nanosheets for Ethanol Electro‐oxidation journal May 2019
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Spin-orbit coupling in elemental two-dimensional materials journal September 2019
Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt 2 HgSe 3 journal March 2020
Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory journal August 2019
ODE integration schemes for plane-wave real-time time-dependent density functional theory journal January 2019
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Epsilon iron as a spin-smectic state journal September 2019
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics journal April 2018
Nonlocal van der Waals functionals for solids: Choosing an appropriate one journal June 2019
Half-metallicity in uranium intermetallics: crystal structure prediction of a high-pressure phase of UCo journal December 2018
Strong particle-hole asymmetry in a 200 Kelvin superconductor journal September 2019
In‐Plane Potential Gradient Induces Low Frictional Energy Dissipation during the Stick‐Slip Sliding on the Surfaces of 2D Materials journal October 2019
Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate journal May 2020
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Pd-P antibonding interactions in A Pd 2 P 2 ( A = Ca and Sr) superconductors journal January 2020
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials text January 2019
Mapping multi-valley Lifshitz transitions induced by field-effect doping in strained MoS 2 nanolayers journal January 2019
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Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs journal February 2020
Synthesis and Characterization of Ag‐Delafossites Ag B O 2 ( B : Al, Ga, In) from a Rapid Hydrothermal Process journal March 2019
The disordered and correlated insulator Bi 2 CrAl 3 O 9 journal September 2019
Insights into graphene wettability transparency by locally probing its surface free energy journal January 2019
Time- and momentum-resolved phonon population dynamics with ultrafast electron diffuse scattering journal December 2019
DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability journal May 2018
Proximity two bands Eliashberg theory of electrostatic field-effect doping in a superconducting film of MgB 2 journal December 2018
k · p theory for phosphorene: Effective g -factors, Landau levels, and excitons journal September 2019
Microscopic Nature of Magnetic Ground State in CeAuSb 2 journal July 2019
Defect Self‐Compensation for High‐Mobility Bilayer InGaZnO/In 2 O 3 Thin‐Film Transistor journal April 2019
Valence‐to‐core X‐ray emission spectroscopy of Ti, TiO, and TiO 2 by means of a double full‐cylinder crystal von Hamos spectrometer journal December 2018
Structure and dynamics of warm dense aluminum: a molecular dynamics study with density functional theory and deep potential journal January 2020
Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities journal May 2019
PyDEF 2.0: An Easy to Use Post‐treatment Software for Publishable Charts Featuring a Graphical User Interface journal October 2018
Pressure-induced antiferromagnetic dome in the heavy-fermion Yb 2 Pd 2 In 1 − x Sn x system journal February 2020
Temperature-dependent atomic B factor: an ab initio calculation journal June 2019
Investigation of structural and electronic properties by pnictogen substitution in the layered oxypnictides (LaO)Zn Pn ( Pn = P, As, Sb) journal October 2019
Lattice dynamics and lattice thermal conductivity of CrSi 2 calculated from first principles and the phonon Boltzmann transport equation journal July 2019
Voltage effects on the stability of Pd ensembles in Pd–Au/Au(111) surface alloys journal January 2019
Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃ text January 2019
A Versatile Pyramidal Hauerite Anode in Congeniality Diglyme‐Based Electrolytes for Boosting Performance of Li‐ and Na‐Ion Batteries journal August 2019
Interatomic orbital magnetism: The case of 3 d adatoms deposited on the Pt(111) surface journal September 2018
Spiro‐Carbon: A Metallic Carbon Allotrope Predicted from First Principles Calculations journal December 2019
Strain engineering of chevron graphene nanoribbons journal February 2019
Closely packed, low reorganization energy π-extended postfullerene acceptors for efficient polymer solar cells journal August 2018
Continuity of phonon dispersion curves in layered ionic materials journal November 2019
Plasmonic performance of Au x Ag y Cu 1−x−y alloys from many-body perturbation theory journal May 2019
Route to High Hole Mobility in GaN via Reversal of Crystal-Field Splitting journal August 2019
Band-Offset Degradation in van der Waals Heterojunctions journal October 2019
Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbP journal November 2018
Low-temperature monoclinic layer stacking in atomically thin CrI 3 crystals journal November 2019
Resonant x-ray emission and valence-band lifetime broadening in LiNO 3 journal August 2019
Controlling thermal conductivity of two-dimensional materials via externally induced phonon-electron interaction journal September 2019
Electronic structure, phonon and superconductivity for WP 5 d -transition metal journal November 2019
Strain-tunable electronic and magnetic properties of two-dimensional gallium nitride with vacancy defects journal January 2020
Water in zeolite L and its MOF mimic text January 2020
Direct determination of mode-projected electron-phonon coupling in the time domain journal December 2019
Enhancing the thermoelectric properties of TiNiSn by transition metals co-doped on the Ti-site of Ti 0.5 TMI 0.25 TMII 0.25 NiSn: A first-principles study journal November 2018
Surface susceptibility and conductivity of MoS 2 and WSe 2 monolayers: A first-principles and ellipsometry characterization journal January 2020
Investigation of near-surface defects of nanodiamonds by high-frequency EPR and DFT calculation journal April 2019
Synthesis and Characterization of Ag-Delafossites Ag B O 2 ( B : Al, Ga, In) from a Rapid Hydrothermal Process journal April 2019
Iridium 5 d -electron driven superconductivity in ThI r 3 journal December 2019
Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe journal January 2020
Tunable electronic properties in stanene and two dimensional silicon-carbide heterobilayer: A first principles investigation journal February 2019
Termini effects on the optical properties of graphene nanoribbons journal November 2018
Basic physical properties of cubic boron arsenide journal September 2019
A novel approach to the structural distortions of U/Th snub-disphenoids and their control on zircon  →  reidite type phase transitions of U 1− x Th x SiO 4 journal January 2020
Tailoring the plasmonic properties of metals: The case of substoichiometric titanium nitride journal January 2020
Dielectric screening by 2D substrates journal June 2019
Honeycomb silicon on alumina: Massless Dirac fermions in silicene on substrate journal December 2019
Reversing Interfacial Catalysis of Ambipolar WSe 2 Single Crystal journal December 2019
A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations
  • Ghaffari, Reza; Shirazian, Farzad; Hu, Ming
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 475, Issue 2229 https://doi.org/10.1098/rspa.2019.0149
journal September 2019
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials journal February 2020
Pressure effects on the electronic structure and superconductivity of ( TaNb ) 0.67 ( HfZrTi ) 0.33 high entropy alloy journal November 2019
Group theoretical approach to computing phonons and their interactions journal July 2019
Electrode potential from density functional theory calculations combined with implicit solvation theory journal September 2018
Optical properties and plasmonic states in two-dimensional alpha lead oxide systems: a density-functional study journal February 2019
Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n -doped anatase TiO 2 journal April 2018
Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies journal December 2018
Hot electron relaxation dynamics in semiconductors: assessing the strength of the electron–phonon coupling from the theoretical and experimental viewpoints journal August 2018
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids journal April 2018
Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: The magnetic case journal July 2019
First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna 2 1 -M 2 O 3 (M = Al, Ga, In, Sc, Y) journal March 2018
Generalization of Fourier’s Law into Viscous Heat Equations journal January 2020

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