My research concerns the development and the application of electronic structure methods within chemistry and condensed matter physics.

:: Development of electronic structure methods

With the development of electronic structure methods I aim to provide accurate and efficient tools to calculate the properties of real materials from first principles, i.e., from quantum mechanical laws without relying on external parameters. In particular I focus on:

• improving the reliability and accuracy of density functional based methods
• extending the applicability of many-body perturbation theory to larger and more complex systems through fast algorithms

Recent relevant publications:
Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation
Effect of spatial nonlocality on the density functional band gap

:: Applications of electronic structure methods

Currently I am involved in the following projects implying the application of electronic structure methods:

• electronic structure of high­-k materials within many­-body perturbation theory
• dissociation mechanism in hybrid organic­metallic systems by (time­-dependent) density functional theory

Recent relevant publications:
Quasiparticle calculations of the electronic properties of ZrO₂ and HfO₂ polymorphs and their interface with Si

:: Code development

My research on the development of electronic structure method implies the implementation of the proposed methods, approximations and algorithms into a scientific code. At present, I am a developer of Yambo, a scientific software package for many-body calculations in molecular and solid state physics. During my Ph.D. I have contributed to ADF, a quantum chemistry software package based on Density Functional Theory.

Recent relevant publications:
Yambo: An ab initio tool for excited state calculations