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- Francesco Mauri, Nathalie Vast, Chris J. Pickard
- Physical review letters
- 2001

Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural information from experimental NMR spectra. B4C can be viewed as an arrangement of 3-atom linear chains and 12-atom icosahedra. According to our results, all the chains… (More)

Methods The Biogard√ paper substrate was treated by impregnation with patented harmless active compounds. Antibacterial activity against Eschericha coli and Staphylococcus aureus was determined using ISO 20743 (transfer method) standard, antifungal activity using AATCC 30 (part III) against Aspergillus niger and antiviral activity using EN 1447666+A1… (More)

- Fabien Bruneval, Nathalie Vast, Lucia Reining, Manuel Izquierdo, Fausto Sirotti, Nicholas Barrett
- Physical review letters
- 2006

State-of-the-art theoretical methods fail in describing the optical absorption spectrum, band gap, and optical onset of Cu(2)O. We have extended a recently proposed self-consistent quasiparticle approach, based on the GW approximation, to the calculation of optical spectra, including excitonic effects. The band structure compares favorably with our present… (More)

- Francesco Sottile, Fabien Bruneval, +6 authors Lucia Reining
- 2005

Classical Hartree effects contribute substantially to the success of timedependent density functional theory, especially in finite systems. Moreover, exchangecorrelation contributions have an asymptotic Coulomb tail similar to the Hartree term, and turn out to be crucial in describing response properties of solids. In this work, we analyze in detail the… (More)

- Silvana Botti, Francesco Sottile, +7 authors R. W. Godby
- 2004

We discuss the effects of a static long-range contribution 2a/q to the exchange-correlation kernel f xc(q) of time-dependent density functional theory. We show that the optical absorption spectrum of solids exhibiting a strong continuum excitonic effect is considerably improved with respect to calculations where the adiabatic local-density approximation is… (More)

- Antonios G . Marinopoulos, Lucia Reining, Angel Rubio, Nathalie Vast
- Physical review letters
- 2003

We performed ab initio calculations of the anisotropic dielectric response of small-diameter single-walled carbon nanotubes in the framework of time-dependent density-functional theory. The calculated optical spectra are in very good agreement with experiment, both concerning absolute peak positions and anisotropy effects. The latter can only be described… (More)

- Evangelos Papalazarou, J. Faure, +8 authors Luca Perfetti
- Physical review letters
- 2012

We investigate the temporal evolution of the electronic states at the bismuth (111) surface by means of time- and angle-resolved photoelectron spectroscopy. The binding energy of bulklike bands oscillates with the frequency of the A(1g) phonon mode, whereas surface states are insensitive to the coherent displacement of the lattice. A strong dependence of… (More)

- Nathalie Vast, Lucia Reining, V. Olevano, Peter Schattschneider, Bernard Jouffrey
- Physical review letters
- 2002

We present an ab initio calculation of the electron energy loss spectrum of rutile TiO2 in the energy range of 0 to 60 eV, focusing our interest on the excitation from the titanium 3p semicore levels. The results are compared to our measurements. Local field effects turn out to be crucial at those energies, and their inclusion in the calculation yields… (More)

- Silvana Botti, Nathalie Vast, Lucia Reining, V. Olevano, Lucio Claudio Andreani
- Physical review letters
- 2002

The static dielectric properties of (001)(GaAs)(p)/(AlAs)(p) superlattices have been calculated as a function of their period p for 1< or = p < or =12, starting from density-functional theory. The interplay between quantum confinement and local field effects is shown to be crucial. For light polarized in the growth direction it leads to the otherwise… (More)

- J. Faure, Julien Mauchain, +16 authors Luca Perfetti
- 2017