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In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as welt as recent developments proposed in order… (More)

- Ch Kramberger, Ramona Hambach, +12 authors Thomas Pichler
- Physical review letters
- 2008

We have measured a strictly linear pi plasmon dispersion along the axis of individualized single-wall carbon nanotubes, which is completely different from plasmon dispersions of graphite or bundled single-wall carbon nanotubes. Comparative ab initio studies on graphene-based systems allow us to reproduce the different dispersions. This suggests that… (More)

- Lucia Reining, V. Olevano, Angel Rubio, Giovanni Onida
- Physical review letters
- 2002

Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel f(xc) that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting f(xc) accounts for both self-energy corrections and the electron-hole interaction. It is static, nonlocal, and has a long-range Coulomb tail.… (More)

- Pina Romaniello, Davide Sangalli, +4 authors Giovanni Onida
- The Journal of chemical physics
- 2009

Time-dependent density-functional theory (TDDFT) is widely used in the study of linear response properties of finite systems. However, there are difficulties in properly describing excited states, which have double- and higher-excitation characters, which are particularly important in molecules with an open-shell ground state. These states would be… (More)

- Paolo E. Trevisanutto, Christine Giorgetti, Lucia Reining, M. Ladisa, V. Olevano
- Physical review letters
- 2008

We present an ab initio numerical many-body GW calculation of the band plot in freestanding graphene. We consider the full ionic and electronic structure introducing e-e interaction and correlation effects via a self-energy containing non-Hermitian and dynamical terms. With respect to the density-functional theory local-density approximation, the Fermi… (More)

- Francesco Sottile, V. Olevano, Lucia Reining
- Physical review letters
- 2003

We have established and implemented a fully ab initio method which allows one to calculate optical absorption spectra, including excitonic effects, without solving the cumbersome Bethe-Salpeter equation, but obtaining results of the same precision. This breakthrough has been achieved in the framework of time-dependent density-functional theory, using new… (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)

- Matteo Gatti, Fabien Bruneval, V. Olevano, Lucia Reining
- Physical review letters
- 2007

Vanadium dioxide is a prototype material for the discussion of correlation effects in solids. First-principles density-functional theory does not describe the metal-insulator transition, whereas strongly correlated models reproduce the main features. Here we present a parameter-free GW calculation of VO2 and show that the correlation effects in the band… (More)

- Fabien Bruneval, Francesco Sottile, V. Olevano, Rodolfo Del Sole, Lucia Reining
- Physical review letters
- 2005

We propose an alternative formulation of many-body perturbation theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, which leads to excellent optical absorption and energy-loss spectra. The corresponding three-point vertex function and self-energy are then… (More)

- Pina Romaniello, Sylvain Guyot, Lucia Reining
- The Journal of chemical physics
- 2009

It is commonly accepted that the GW approximation for the electron self-energy is successful for the description of the band structure of weakly to moderately correlated systems, whereas it will fail for strongly correlated materials. In the present work, we discuss two important aspects of this approximation: first, the "self-screening error," which is due… (More)