Foundations of Time-dependent Density Functional Theory

Both static and time-dependent density functional theory are in principle exact reformulations of the quantum-mechanical many-body problem in terms of the particle density rather than the many-particle wavefunction. Since the density of the interacting system is recovered in terms of the density of an auxiliary system of non-interacting particles, known as the Kohn-Sham system, the resulting equations are much easier to solve numerically and density functional theory has found wide applications in physics, chemistry and other fields of science. The group is active in various areas of density functional theory, especially in its time-dependent incarnation, ranging from fundamental questions to applications in a wide class of physical problems.

Research lines pursued in the group

• Fundamental theorems: existence etc.
• Time-dependent current density functional theory
• Lattice density functional theory
• Complex scaling density functional theory
• Time-dependent deformation functional theory
• Construction and validation of new approximate exchange-correlation functionals
• Study of model systems on lattices or in reduced dimensions
• Calculation of optical spectra, e.g., for nanostructures or biomolecules
• Magnetic response, dichroism
• Time-dependent transport

Software development

• The group is one of the main developers of the real-space real-time TDDFT code OCTOPUS.

Books and special journal issues on TDDFT

• Book Fundamentals of Time-Dependent Density Functional Theory; Springer Lecture Notes in Physics, Vol. 837 (2012)
• Book Time-Dependent Density Functional Theory; Springer Lecture Notes in Physics, Vol. 706 (2006)
• special issue of Chem. Phys. on TDDFT : Vol. 391 (2011)
• special issue of Phys. Chem. Chem. Phys. on TDDFT : Vol. 11 (2009)