Coupled Maxwell and Time-Dependent Orbital Free Density Functional Calculations

TL;DR

This paper introduces a coupled Maxwell and time-dependent orbital-free density functional approach to simulate electromagnetic interactions with matter, showing good agreement with more detailed density functional calculations across various systems.

Contribution

The work develops and tests a coupled Maxwell and orbital-free density functional method for dynamic electromagnetic-matter interactions, providing a computationally efficient alternative.

Findings

Good agreement with time-dependent density functional results

Effective for systems like jellium sheets and clusters

Validates orbital-free approach for electromagnetic interactions

Abstract

Coupled Maxwell and time-dependent orbital-free calculations are implemented and tested to describe the interaction of electromagnetic waves and matter. The currents and induced fields predicted by the orbital-free calculations are compared to time-dependent density functional calculations and very good agreement is found for various systems including jellium sheets, jellium spheres, atomistic sheets, and icosahedron clusters.