5 papers
Ab-initio theory of NMR chemical shifts in solids and liquids
Francesco Mauri, Bernd G. Pfrommer, Steven G. Louie
We present a theory for the ab-initio computation of NMR chemical shifts (sigma) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to per…
Phonon softening and superconductivity in tellurium under pressure
Francesco Mauri, Oleg Zakharov, Stefano de Gironcoli +2
The phonon dispersion and the electron-phonon interaction for the -Po and the bcc high pressure phases of tellurium are computed with density-functional perturbation theory. Our…
Total energy global optimizations using non orthogonal localized orbitals
Jeongnim Kim, Francesco Mauri, Giulia Galli
An energy functional for orbital based calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in…
Large scale quantum simulations: C_60 impacts on a semiconducting surface
Giulia Galli, Francesco Mauri
We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140…
Electronic structure calculations and molecular dynamics simulations with linear system-size scaling
Francesco Mauri, Giulia Galli
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm w…