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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentialsExpand
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'' weExpand
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)Expand
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 introducedExpand
wannier90: A tool for obtaining maximally-localised Wannier functions
TLDR
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. Expand
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 theoryExpand
Phonon anharmonicities in graphite and graphene.
We determine from first principles the finite-temperature properties-linewidths, line shifts, and lifetimes-of the key vibrational modes that dominate inelastic losses in graphitic materials. InExpand
Maximally localized Wannier functions for entangled energy bands
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usualExpand
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
TLDR
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. Expand
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Quantum EXPRESSO 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,Expand
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