Andrea Dal Corso's Research Activity

Andrea Dal Corso's research activity





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://www.qe-forge.org/gf/project/pslibrary/) [83], and I have now started an investigation of efficient ways to optimize the calculation of thermodynamic properties of materials (see http://www.qe-forge.org/gf/project/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]





Revised Jun. 7, 2016.