Adapting approximate memory potentials for time-dependent density functional theory

Abstract

Frequency dependent exchange correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do they obey the so-called zero-force condition. These two basic symme-try requirements are essential for using the potentials in actual applications (even within the linear re-sponse regime). We provide two pragmatic methods for imposing these conditions. As an example we take the Gross and Kohn (GK) frequency dependent XC functional (Phys. Rev.Lett. 55, 2850 (1985)), correct it, and numerically test it on a sodium metal cluster. Violation of the basic symme-tries causes instabilities or spurious low frequency modes.

References in corpus (10)

• Current-dependent exchange-correlation potential for dynamical linear response theory
• Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra
• Center of mass and relative motion in time dependent density functional theory
• Time-dependent current density functional theory for the linear response of weakly disordered systems
• Ionic and electronic structure of sodium clusters up to N=59
• Transforming nonlocality into frequency dependence: a shortcut to spectroscopy
• Time-dependent exchange-correlation current density functionals with memory
• Quantum memory effects on the dynamics of electrons in small gold clusters
• Local exchange-correlation vector potential with memory in Time-Dependent Density Functional Theory: the generalized hydrodynamics approach
• Generic Galilean invariant exchange correlation functionals with quantum memory

Cited by in corpus (5)

• Progress in Time-Dependent Density-Functional Theory
• A brief compendium of time-dependent density-functional theory
• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Controlling ultrafast currents by the non-linear photogalvanic effect
• Exchange-correlation magnetic fields in spin-density-functional theory