Computational chemistry

Theory Project: Development of density functionals in DFT for Nonlinear Optical Properties

Density Functional Theory (DFT) has found applications on a wide variety of scientific areas (including drug design, bioinorganic chemistry, material science, biochemistry and nanotechnology) due to its remarkable combination of efficiency and accuracy. The construction of new DFT functionals has become a complicated task, often untangled by the recourse of parameterization with the aid of experimental results, resulting into specific functionals that have to be calibrated against the expensive old standard ab initio methods to assess their performance.

The goal of this project is to use a genuinely new strategy to design less-specific DFT that yield reasonable accurate results in most applications. The project uses in-house design electron-correlation measures and functions in order to include appropriate functional ingredients. The focus is on reproducing nonlinear optical properties (NLOP) by performing a real-space analysis of several NLOP in hydrogen chains and conjugated polymers.

The candidate should have a basic knowledge on quantum mechanics (assumed in chemistry and physics BSc. students), and be eager to learn the basics of DFT and computational chemistry.

Supervisors: Eduard Matito.

Status: Open