The aim of my research is the generalization of the methods based on density
functional theory to deal with difficult systems and novel properties.
PWscf, PHonon, and atomic, now part of the
Quantum ESPRESSO package, [70] are
computational codes for the investigation of the structural, electronic,
and magnetic properties of materials and nanostructures and the calculation of
their linear response properties. [31]
Part of my activity aims at improving these codes. [1,4,5,10,20,30,33,49,51,54,58,60,69,72,73]
I have generalized density functional perturbation theory to the
ultrasoft and PAW pseudopotentials [10,30,60,72]
and, in recent years, I have devoted a particular effort to the
description of relativistic
effects such as spin-orbit coupling by plane waves and
pseudopotentials. [54,58,60,73,79,83]
I developed and mantain a library of scalar relativistic and fully
relativistic PAW and ultrasoft pseudopotentials
(see
http://dalcorso.github.io/pslibrary/)
[83], and I have now
started an investigation of efficient ways to optimize the
calculation of thermodynamic properties of materials
(see
http://dalcorso.github.io/thermo_pw/)
[84,85].
Applications include bulk materials,
[1,3,4,5,7,8,9,10,17,20,43,49,54,60,68,72,73,74,76,79,81,82,85]
molecules,[75]
transition and noble metal surfaces, clean and with
adsorbates, [21,23,24,26,28,32,34,37,39,40,46,47,48,52,55,56,67,84]
and nanostructures such as metallic nanocontacts and
nanowires. [14,25,33,50,51,57,63,64,65,66,71,77,78,80]