All-electron full-potential implementation of real-time TDDFT in exciting

Abstract

Linearized augmented planewaves combined with local-orbitals (LAPW+lo) are arguably the most precise basis set to represent Kohn-Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise ultimate precision achievable for exploring the evolution of electronic excitations. In this work, we present an implementation of RT-TDDFT in the full-potential LAPW+lo code exciting. We benchmark our results against those obtained by linear-response TDDFT with exciting and by RT-TDDFT calculations with the Octopus code, finding a satisfactory level of agreement. To illustrate possible applications of our implementation, we have chosen three examples: the dynamic behavior of excitations in MoS${}_2$ induced by a laser pulse, the third harmonic generation in silicon, and a pump-probe experiment in diamond.

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Cited by in corpus (6)

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• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• Electrical Conductivity of Iron in Earth's Core from Microscopic Ohm's Law
• A Snapshot of Time-Dependent Density-Functional Theory
• Ehrenfest dynamics implemented in the all-electron package exciting
• A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package