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All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered

Joscha Hekele1, Yi Yao2, Yosuke Kanai3

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Summary
This summary is machine-generated.

High-precision real-time (RT-TDDFT) and imaginary-time (it-TDDFT) methods are implemented using all-electron numerical atom-centered orbitals. These robust quantum dynamics and ground-state calculations scale efficiently for large systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Materials Science

Background:

  • Real-time time-dependent density functional theory (RT-TDDFT) models quantum dynamics without linear response approximation.
  • Imaginary-time time-dependent density functional theory (it-TDDFT) offers robust convergence for ground-state calculations.
  • All-electron numerical atom-centered orbital (NAO) basis sets provide high precision in electronic structure calculations.

Purpose of the Study:

  • To present high-precision all-electron RT-TDDFT and it-TDDFT implementations within the FHI-aims code using NAO basis functions.
  • To validate RT-TDDFT against linear-response TDDFT and analyze basis set convergence.
  • To demonstrate the capabilities of these methods for periodic systems, core-level spectra, and large-scale simulations.

Main Methods:

  • Implementation of RT-TDDFT and it-TDDFT using an all-electron NAO basis set framework.
  • Validation of RT-TDDFT against linear-response TDDFT for small molecules.
  • Application of velocity-gauge formalism for periodic boundary conditions and core-level spectra analysis.
  • Benchmarking of computational scaling for systems up to ~500 atoms.

Main Results:

  • RT-TDDFT results show good agreement with linear-response TDDFT, highlighting the importance of augmentation basis functions for convergence.
  • The all-electron NAO formalism enables successful convergence of challenging systems with it-TDDFT.
  • The implementation demonstrates excellent performance for core-level spectra and periodic systems.
  • The computational approach exhibits nearly linear weak and strong scaling behavior for large systems.

Conclusions:

  • The presented all-electron RT-TDDFT and it-TDDFT implementations in FHI-aims offer a robust and scalable approach for quantum dynamics and ground-state calculations.
  • The methods are validated and demonstrate high accuracy and efficiency, particularly for complex systems and large-scale simulations.
  • This work provides a valuable tool for advancing computational studies in chemistry and materials science.