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- Maximilian Amsler, José A Flores-Livas, +10 authors Miguel A. L. Marques
- Physical review letters
- 2012

Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp(3) bonds and it provides an explanation to several features in experimental x-ray diffraction and Raman spectra of graphite… (More)

The progress of experimental techniques makes more and more precise measurements available. Their interpretation requires improved theoretical tools. The time-dependent density functional theory (TDDFT) allows to study electronic excitations involved in spectroscopic experiments, possibly conserving a computational effort comparable to that of ground-state… (More)

- Sabine Körbel, Paul Boulanger, Ivan Duchemin, Xavier Blase, Miguel A. L. Marques, Silvana Botti
- Journal of chemical theory and computation
- 2014

We study the electronic and optical properties of 39 small molecules containing transition metal atoms and 7 others related to quantum-dots for photovoltaics. We explore in particular the merits of the many-body GW formalism, as compared to the ΔSCF approach within density functional theory, in the description of the ionization energy and electronic… (More)

- Xavier Andrade, Silvana Botti, Miguel A. L. Marques, Angel Rubio
- The Journal of chemical physics
- 2007

The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response… (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)

- Fabien Bruneval, Silvana Botti, Lucia Reining
- Physical review letters
- 2005

- José A Flores-Livas, Maximilian Amsler, +4 authors Stefan Goedecker
- Physical review letters
- 2012

A systematic ab initio search for low-enthalpy phases of disilane (Si2H6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more favorable than the recently proposed structures of disilane up to 280 GPa, but revealing compositional instability below 190… (More)

- Silvana Botti, Alberto de Castro, Nektarios N. Lathiotakis, Xavier Andrade, Miguel A. L. Marques
- Physical chemistry chemical physics : PCCP
- 2009

We report linear response properties of the recently proposed boron fullerenes [N. Gonzalez Szwacki et al., Phys. Rev. Lett., 2007, 98, 166804]: magnetic susceptibilities, static dipole polarizabilities and dynamical polarizabilities (i.e. optical and near ultraviolet absorption spectra), calculated from first principles within the (time-dependent)… (More)

- Santiago Rigamonti, Silvana Botti, Valérie Véniard, Claudia Draxl, Lucia Reining, Francesco Sottile
- Physical review letters
- 2015

A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density functional theory. We show that the accurate prediction of strongly bound electron-hole pairs within this framework using simple approximations is still a challenge and that available promising results… (More)