On the exact treatment of Time Dependent Self-Interaction Correction

Abstract

We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather involved symmetry condition amongst the orbitals is dealt with using two separate sets of (occupied) single-particle wavefunctions, related by a unitary transformation. The double-set TDSIC scheme is well suited for numerical implementation. We present results for laser-excited dynamics in a 1D model for a molecule and in fully fledged 3D calculations.

33 pages, 6 figures, 46 references

References in corpus (4)

• A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation
• Center of mass and relative motion in time dependent density functional theory
• Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation
• Improved Slater approximation to SIC-OEP

Cited by in corpus (10)

• The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
• Variational density functional calculations of excited states via direct optimization
• Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms
• Electrons as probes of dynamics in molecules and clusters : a contribution from Time Dependent Density Functional Theory
• Koopmans' condition in self-interaction corrected density functional theory
• Generalization of internal Density Functional Theory and Kohn-Sham scheme to multicomponent systems, and link with traditional DFT
• The Generalized SIC-OEP formalism and the Generalized SIC-Slater approximation (stationary and time-dependent cases)
• Polarizibilities as a test of localized approximations to the self-interaction correction
• Forward-backward asymmetry of photoemission in C${}_{60}$ excited by few-cycle laser pulses
• The impact of the carrier envelope phase -- dependence on system and laser parameters