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Project

Solving fundamental problems faced by approximate Density Functional Theoretical methods using techniques from many-body theory.

Density Functional Approximations continue to face challenges when it comes to describing non-covalent interactions, strong static correlation and electron delocalization. Density functionals of the occupied and virtual orbitals have the flexibility to address these problems. This research project focuses on developing density functional approximations based on many-body theory to solve these problems.

Date:1 Oct 2012 →  30 Jun 2015
Keywords:electronic structure calculations, many-body perturbation theory, density functional theory, quantum chemistry, random phase approximation
Disciplines:Other chemical sciences, Theoretical and computational chemistry