Fast calculation of retarded potentials in multi-domain TDDFT

Abstract

A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron density is considered to be spatially separable, which is suitable for systems that include several molecules or nano-particles. The formulation is based on splitting the domain of interest into sub-domains and calculating the time dependent retarded potentials from each sub-domain separately. The computations are accelerated by using the fast Fourier transform and parallelization. We demonstrate this formulation by solving the orbitals dynamics in systems of two molecules at varied distances. We first show that for small distances we get exactly the results that are expected from non-retarded potentials, we then show that for large distances between sub-domains we observe substantial retardation effects.

References in corpus (12)

• Progress in Time-Dependent Density-Functional Theory
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• A brief compendium of time-dependent density-functional theory
• Mapping from current densities to vector potentials in time-dependent current-density functional theory
• Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
• Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions
• Time-dependent density functional theory for interaction of ultrashort light pulse with thin materials
• Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time
• Time-dependent density functional theory for a unified description of ultrafast dynamics: pulsed light, electrons, and atoms in crystalline solids
• Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions
• Subsystem real-time Time Dependent Density Functional Theory
• A Lorenz gauge formulation for TDDFT