Time-dependent density-functional theory with self-interaction correction

TL;DR

This paper extends time-dependent density-functional theory by incorporating a self-interaction correction, providing a variational formulation and a practical propagation scheme, demonstrated on laser-induced ionization of a dimer molecule.

Contribution

It introduces a variationally consistent self-interaction correction to TDDFT and a transparent propagation method for simulating laser-induced ionization processes.

Findings

Effective correction improves accuracy of TDDFT simulations.

Propagation scheme is computationally manageable and transparent.

Application demonstrates relevance to laser excitation and ionization studies.

Abstract

We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation scheme using two sets of wavefunctions is proposed and applied to laser excitation with subsequent ionization of a dimer molecule.