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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
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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
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Bulk aluminum at high pressure: A first-principles study
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from firstExpand
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Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).
The first two steps of methane dissociation on Rh(111) have been investigated using density-functional theory, focusing on the dependence of the catalyst's reactivity on the atomic coordination ofExpand
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Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation
We use first-principles calculations, at the density-functional-theory (DFT) and GW levels, to study both the electron-phonon interaction for acoustic phonons and the "synthetic" vector potentialExpand
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Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst.
The issue of tuning the relative height of the first two dehydrogenation barriers of methane (CH(4) --> CH(3) + H and CH(3) --> CH(2) + H) is addressed using density-functional theory. It is shownExpand
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Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration inExpand
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Subsurface Oxygen Stabilization by a Third Species: Carbonates on Ag(210)
Subsurface species have often been invoked to explain the activation of catalytic surfaces for specific reactions. In particular, subsurface oxygen is thought to be important for the chemistry of AgExpand
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Theory of metastable deexcitation spectroscopy on simple metals
In this work we investigate the Auger deexcitation process of a slow metastable helium atom (He) in its triplet state on a Na surface. The electronic properties and the Auger rates of the interactingExpand
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Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer.
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed experimentally,Expand
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