Stefano De Gironcoli

Professor of Theoretical Condensed Matter Physics at SISSA MHPC

Module P2.3Electronic structure: from blackboard to source code

Lecturer: Stefano de Gironcoli (SISSA)

Module Description: Material science and condensed matter theorists extensively employ in their research ab initio atomistic simulations as implemented in a number of widely available software codes. Most often these tools are used as 'black boxes' with little or only partial knowledge of the practical implementation of the general theoretical ideas they are based on. This is particularly severe drawback when it hinders the development of new analysis tools or computational experiments due to the lack of insight on the internal structure of the employed research software. 

research interests

  • Vibrational properties of extended systems.
  • Thermal properties of extended systems, studied within the quasi-harmonic approximation
  • Thermodynamical properties of substitutional alloys.
  • Pressure-induced lattice instabilities of materials.
  • Electronic, structural, and dynamical properties of metal surfaces.
  • Chemical reactivity at surfaces.
  • Structural and electronic properties of transition metal oxides.
  • Functionals  for van der Waals interaction.
  • Adiabatic Connection Fluctiation-Dissipation approach to DFT