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Roberto Car

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Quantum ESPRESSO toward the exascale

Nicola Marzari, Iurii Timrov, Roberto Car, Andrea Ferretti

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, ...

AMER INST PHYSICS2020

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Nicola Marzari, Iurii Timrov, Nicola Colonna, Matteo Cococcioni, Oliviero Andreussi, Ngoc Linh Nguyen, Lorenzo Paulatto, Andrea Floris, Riccardo Sabatini, Giorgia Fugallo, Emine Küçükbenli, Roberto Car, Andrea Ferretti

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 per ...

Iop Publishing Ltd2017

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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). The ac ...

2009

We discuss our recently proposed mechanism for the electro-oxidation/reduction on Pt(111) surfaces (J. Electroanal. Chem. 2002, 537, 7) in the presence of sulfuric acid. The bisulfate ion has a large dipole moment and is strongly adsorbed on the positive e ...

2004

Photoinduced oxidation of carbon nanotubes

Nicola Marzari, Roberto Car

Photoinduced phenomena are of general interest for new materials. Recently, photoinduced molecular desorption of oxygen has been reported in carbon nanotubes. Here we present, using thermopower measurements, that carbon nanotubes when exposed simultaneousl ...

2003

Pressure-induced structural changes in liquid SiO2 from ab initio simulations

Alfredo Pasquarello, Roberto Car

First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid SiO2. Liquid SiO2 is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolation ...

2002

First-principles electronic structure study of Ti-PTCDA contacts

Alfredo Pasquarello, Roberto Car

We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...

2002

The electroreduction of hydrogen on platinum(111) in acidic media

Nicola Marzari, Roberto Car

We propose a new mechanism for the electroreduction of hydrogen in acidic media. The specific model and theoretical calculations are designed for the Pt(111) surface, because this is the only face that exhibits a clear first order phase transition. The bas ...

2002

The electroreduction of hydrogen on Pt(111)

Nicola Marzari, Roberto Car

The electroreduction of hydrogen on Pt(III) in acidic media is the primary fuel cell reaction. The explicit mechanism for this process involves a first order phase transition, which is due to the rotation of the water dipole as the electric field is change ...

Computational Publications2002

A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP

Nicola Marzari, Roberto Car

We used classical molecular mechanics (MM) simulations and quantum mechanical (QM) structural relaxations to examine the active site of myosin when bound to ATP. Two conformations of myosin have been determined by x-ray crystallography. In one, there is no ...

2002