Alfredo Pasquarello

发表

Disordered SiO2 systems : a first-principles investigation

Alfredo Pasquarello, 1998 .

Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations

Gian-Marco Rignanese, Alfredo Pasquarello, Mark S. Hybertsen, 1998 .

Multiphoton transitions in solids

Alfredo Pasquarello, 1991 .

Umari and Pasquarello Reply

Alfredo Pasquarello, Paolo Umari, P. Umari, 2006 .

QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Carlo Cavazzoni, Paolo Giannozzi, Guido Fratesi, 2018 .

COMMENT: One-dimensional random potentials allowing for extended states

Angelo Vulpiani, Alfredo Pasquarello, Andrea Crisanti, 1989 .

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

Xavier Gonze, Alfredo Pasquarello, P. Umari, 2003, Physical review letters.

Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts

Gian-Marco Rignanese, Alfredo Pasquarello, G. Rignanese, 2001 .

First-principles Molecular Dynamics

Alfredo Pasquarello, Giulia Galli, G. Galli, 1993 .

Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 1997 .

Raman scattering intensities in α-quartz: A first-principles investigation

Alfredo Pasquarello, Paolo Umari, A. D. Corso, 2001 .

Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study

Alfredo Pasquarello, Roberto Car, Carlo Massobrio, 1995 .

Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)]

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2010 .

Finite-size supercell correction schemes for charged defect calculations

Alfredo Pasquarello, Tapio T. Rantala, A. Pasquarello, 2012 .

Energetics of native point defects in GaN

Alfredo Pasquarello, Giacomo Miceli, A. Pasquarello, 2015, 1704.03179.

Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme

Xavier Gonze, Alfredo Pasquarello, Paolo Umari, 2004 .

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO 2 interface through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2011 .

Proton diffusion mechanism in amorphous SiO2.

Alfredo Pasquarello, A. Pasquarello, J. Godet, 2006, Physical review letters.

Validity of the bond-energy picture for the energetics at Si − SiO 2 interfaces

Alfredo Pasquarello, Angelo Bongiorno, 2000 .

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals.

Alfredo Pasquarello, Giacomo Miceli, A. Pasquarello, 2015, The Journal of chemical physics.

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

Alfredo Pasquarello, P. Umari, A. Pasquarello, 2005, Physical review letters.

Ab initio molecular dynamics in a finite homogeneous electric field.

Alfredo Pasquarello, P. Umari, A. Pasquarello, 2002, Physical review letters.

First‐principles study of Si 2p core‐level shifts at water and hydrogen covered Si(001)2×1 surfaces

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1996 .

Dielectric effect of a thin SiO 2 interlayer at the interface between Silicon and high- k Oxides

Alfredo Pasquarello, Feliciano Giustino, Paolo Umari, 2004 .

Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics

Giovanni Ciccotti, Alfredo Pasquarello, Roberto Car, 1998 .

Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates

Alfredo Pasquarello, Oleg V. Yazyev, A. Pasquarello, 2010, 1007.1704.

Dielectric constants of Zr silicates: a first-principles study.

Alfredo Pasquarello, F Detraux, G. Rignanese, 2002, Physical review letters.

First-principles study of dynamical and dielectric properties of tetragonal zirconia

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

Identification of Raman defect lines as signatures of ring structures in vitreous silica

Alfredo Pasquarello, Roberto Car, R. Car, 1998 .

Ring Currents in Icosahedral C60

Alfredo Pasquarello, A. Pasquarello, Michael Schl�ter, 1992, Science.

Interface structure between silicon and its oxide by first-principles molecular dynamics

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1998, Nature.

SI 2P CORE-LEVEL SHIFTS IN SMALL MOLECULES: A FIRST PRINCIPLES STUDY

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1996 .

Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters

Alfredo Pasquarello, Roberto Car, R. Car, 1998 .

Ab initio Electronic Structure of Liquid Water.

Alfredo Pasquarello, Wei Chen, Giacomo Miceli, 2016, Physical review letters.

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra.

Alfredo Pasquarello, P. Umari, A. Pasquarello, 2005, Physical review letters.

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

Alfredo Pasquarello, A. Pasquarello, H. Komsa, 2011 .

A hybrid functional scheme for defect levels and band alignments at semiconductor–oxide interfaces

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2010 .

Structurally relaxed models of the Si(001)-SiO2 interface

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1996 .

Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2

Alfredo Pasquarello, Roberto Car, Johannes Sarnthein, 1997, Science.

First-principles study of structural, electronic, dynamical, and dielectric properties of zircon

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

Carlo Cavazzoni, Stefano de Gironcoli, Alfredo Pasquarello, 2005 .

Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms

Alfredo Pasquarello, Roberto Car, R. Car, 1996 .

Band-edge positions in G W : Effects of starting point and self-consistency

Wei Chen, Alfredo Pasquarello, A. Pasquarello, 2014 .

Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments

Alfredo Pasquarello, Peter Broqvist, A. Pasquarello, 2006 .

Accurate band gaps of extended systems via efficient vertex corrections in G W

Wei Chen, Alfredo Pasquarello, A. Pasquarello, 2015 .

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2009, 0909.1648.

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2008 .

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, A. Pasquarello, H. Komsa, 2011 .