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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., Comment: Psi-k highlight September 2017: psi-k.net/dowlnload/highlights/Highlight_137.pdf; J. Phys.: Condens. Matter, accepted

We perform a comparative experimental and theoretical study of the temperature dependence up to 700 K of the frequency and linewidths of the graphite E1u and E2g optical phonons (~1590 and 1580 cm-1) by infra-red (IR) and Raman spectroscopy. Despite their similar character, the temperature dependence of the two modes is quite different, being, e.g., the frequency shift of the IR-active E1u mode is almost twice as big as that of the Raman active E2g mode. Ab initio calculations of the anharmonic properties are in remarkable agreement with measurements and explain the observed behavior., Comment: 5 pages, 4 figures

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes., Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matter

The two-dimensional mapping of the phonon dispersions around the $K$ point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and longitudinal phonon branches at $K$. We observe an almost degeneracy of the three TO, LA and LO derived phonon branches and a strong phonon trigonal warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which exhibits a trigonal warping effect opposite to that of the electronic band structure. We determined the electron--phonon coupling constant to be 166$\rm(eV/\AA)^2$ in excellent agreement to $GW$ calculations. These results are fundamental for understanding angle-resolved photoemission, double--resonance Raman and transport measurements of graphene based systems.

We demonstrate the key role of phonon occupation in limiting the high-field ballistic transport in metallic carbon nanotubes. In particular, we provide a simple analytic formula for the electron transport scattering length, that we validate by accurate first principles calculations on (6,6) and (11,11) nanotubes. The comparison of our results with the scattering lengths fitted from experimental I-V curves indicates the presence of a non-equilibrium optical phonon heating induced by electron transport. We predict an effective temperature for optical phonons of thousands Kelvin., Comment: 4 pages, 1 figure

We demonstrate that graphite phonon dispersions have two Kohn anomalies at the Gamma-E_2g and K-A'1 modes. The anomalies are revealed by two sharp kinks. By an exact analytic derivation, we show that the slope of these kinks is proportional to the square of the electron-phonon coupling (EPC). Thus, we can directly measure the EPC from the experimental dispersions. The Gamma-E_2g and K-A'1 EPCs are particularly large, whilst they are negligible for all the other modes at Gamma and K., Comment: 4 pages, 2 figures