Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

DOI10.1016/j.cpc.2019.02.009OpenAlexW2893708764WikidataQ128341550 ScholiaQ128341550MaRDI QIDQ2696415

Weile Jia, Lin Lin

Publication date: 14 April 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1809.09609

zbMATH Keywords

time-dependent density functional theoryparallel transport gaugeadaptively compressed exchangehybrid exchange-correlation functionalreal time evolution

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Related Items (1)

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Cites Work

• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
• Optimization algorithm for the generation of ONCV pseudopotentials
• \texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost
• Convergence of Adaptive Compression Methods for Hartree‐Fock‐Like Equations
• Quantum Dynamics with the Parallel Transport Gauge
• Iterative Procedures for Nonlinear Integral Equations
• Adaptively Compressed Polarizability Operator for Accelerating Large Scale Ab Initio Phonon Calculations

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