Research Explorer

Project

Solving fundamental problems faced by approximate Density Functional Theoretical methods using techniques from many-body theory.
Code
3E014812
Duration
01 October 2012 → 30 June 2015
Funding
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Theoretical and computational chemistry
    • Other chemical sciences
Keywords
quantum chemistry random phase approximation many-body perturbation theory density functional theory electronic structure calculations
 
Project description

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.