Publications de Andrea Floris | EPFL Graph Search

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Andrea Floris

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Roberto Car, Nicola Marzari, Oliviero Andreussi, Emine Küçükbenli, Ngoc Linh Nguyen, Riccardo Sabatini, Giorgia Fugallo, Lorenzo Paulatto, Matteo Cococcioni, Nicola Colonna, Iurii Timrov, Andrea Floris, Andrea Ferretti

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body per ...

Iop Publishing Ltd2017

Thermoelasticity of Fe2+-bearing bridgmanite

Matteo Cococcioni, Andrea Floris

We present local density approximation augmented by the Hubbard-type correction calculations of high-temperature elastic properties of bridgmanite with composition (Mg(1-x)Fex2+)SiO3 for 0

Amer Geophysical Union2015

Stereoselectivity and electrostatics in charge-transfer Mn- and Cs-TCNQ(4) networks on Ag(100)

Klaus Kern, Sebastian Stepanow, Tzu-Chun Tseng, Nasiba Abdurakhmanova, Andrea Floris

Controlling supramolecular self-assembly is a fundamental step towards molecular nanofabrication, which involves a formidable reverse engineering problem. It is known that a variety of structures are efficiently obtained by assembling appropriate organic m ...

Nature Publishing Group2012