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Advanced capabilities for materials modelling with Quantum ESPRESSO

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arxiv 1709.10010 v1 pith:L2YT67XC submitted 2017-09-28 cond-mat.mtrl-sci

P. Giannozzi , O. Andreussi , T. Brumme , O. Bunau , M. Buongiorno Nardelli , M. Calandra , R. Car , C. Cavazzoni
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D. Ceresoli M. Cococcioni N. Colonna I. Carnimeo A. Dal Corso S. de Gironcoli P. Delugas R. A. DiStasio Jr. 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
This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords quantumespressotheorycapabilitiesdensity-functionalmaterialsopen-sourceperturbation
verification ladder T0 review T1 audit T2 compute T3 formal
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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 pseudo-potential 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 theirs 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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Cited by 3 Pith papers

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    Colour symmetry groups isolate the spin-rotation-invariant, spin-orbit-free component of spin textures in non-collinear antiferromagnets, shown on Mn3Ir(Ge,Si), Pb2MnO4 and Mn3GaN.

  2. The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability

    cond-mat.mtrl-sci 2024-12 conditional novelty 7.0 of 10

    Self-consistent Hubbard parameters or hybrid functionals are needed to predict the correct ground state of LiMnO2; standard DFT+U fails, and the failure is traced to Jahn-Teller ordering and electron localization.

  3. Ab initio theory of the non-resonant Raman effect in crystals at finite temperature in comparison to experiment: The examples of GaN and BaZrS3

    cond-mat.mtrl-sci 2024-12 conditional novelty 6.0 of 10

    A finite-wavevector, polarization-resolved first-principles Raman theory combined with temperature-dependent phonons reproduces measured Raman spectra of GaN and BaZrS3.

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