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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
An integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials, evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project.
Maximally localized generalized Wannier functions for composite energy bands
We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ''generalized Wannier functions'' we
Maximally-localized Wannier Functions: Theory and Applications
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced
Uniaxial Strain in Graphene by Raman Spectroscopy: G peak splitting, Gruneisen Parameters and Sample Orientation
We uncover the constitutive relation of graphene and probe the physics of its optical phonons by studying its Raman spectrum as a function of uniaxial strain. We find that the doubly degenerate E(2g)
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
The structural, dynamical, and thermodynamic properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory
Maximally localized Wannier functions for entangled energy bands
This work presents a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands, and finds WF's which are centered at the tetrahedral-interstitial sites, suggesting an alternative tight-binding parametrization.
Phonon anharmonicities in graphite and graphene.
In graphene, the phonon anharmonic lifetimes and decay channels of the A(1)' mode at K dominate over E(2g) at Gamma and couple strongly with acoustic phonons, highlighting how ballistic transport in carbon-based interconnects requires careful engineering of phonon decays and thermalization.