Publications de Gianluca Prandini

SIMPLE code: Optical properties with optimal basis functions

Nicola Marzari, Gianluca Prandini, Paolo Umari

We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E.L. Shirley in 1996. Two different approaches for the evaluation of the complex dielectri ...

ELSEVIER SCIENCE BV2019

Many-body perturbation theory calculations using the yambo code

Antimo Marrazzo, Gianluca Prandini, Andrea Ferretti

yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory c ...

2019

Doping of epitaxial graphene by direct incorporation of nickel adatoms

Gianluca Prandini, Virginia Carnevali

Direct incorporation of Ni adatoms during graphene growth on Ni( 111) is evidenced by scanning tunneling microscopy. The structure and energetics of the observed defects is thoroughly characterized at the atomic level on the basis of density functional the ...

ROYAL SOC CHEMISTRY2019

Photorealistic modelling of metals from first principles

Nicola Marzari, Gianluca Prandini, Gian-Marco Rignanese

The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...

Springer2019

Predicting the reflectivity and colour of metals from first principles

Gianluca Prandini

Gold and copper are the only two elemental metals that show a characteristic colour, due to the presence of a drop in the reflectivity curve inside the visible range. Reflectivities of all other metals are in general high and flat for all visible frequenci ...

EPFL2019

Precision and efficiency in solid-state pseudopotential calculations

Nicola Marzari, Nicolas Frank Mounet, Antimo Marrazzo, Ivano Eligio Castelli, Gianluca Prandini

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...

2018