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Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set.

Jie Liu1, Wei Hu1, Jinlong Yang1

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A new two-level iterative solver for time-dependent density functional theory (TD-DFT) significantly reduces computational cost for excited-state simulations. This method accurately predicts properties for molecules and materials, aiding in understanding photoinduced charge separation.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Accurate simulation of excited-state properties is crucial for understanding molecular and material behavior.
  • Standard iterative algorithms for time-dependent density functional theory (TD-DFT) can be computationally expensive and require substantial storage.
  • Linear response TD-DFT methods are essential for calculating excited-state properties.

Purpose of the Study:

  • To develop and implement an efficient two-level iterative solver for linear response TD-DFT.
  • To reduce the computational cost and storage requirements for excited-state simulations.
  • To investigate photoinduced charge separation phenomena at material interfaces.

Main Methods:

  • Combined two forms of the Casida equation: Kohn-Sham orbital representation and Hutter's formulation.
  • Implemented the solver using the plane wave pseudopotential method for excited-state simulations.
  • Utilized the Davidson algorithm for numerical studies.

Main Results:

  • The two-level iterative solver significantly reduced computational cost and storage for molecules (benzene, fullerene) and low-dimensional semiconductors (MoS2, TiO2).
  • Achieved accurate prediction of excited-state properties for the studied systems.
  • Successfully investigated photoinduced charge separation of methanol on rutile TiO2(110) surface, confirming hole capture by methanol.

Conclusions:

  • The developed two-level iterative solver offers a computationally efficient and accurate approach for excited-state TD-DFT calculations.
  • This method is suitable for simulating both molecular and solid-state materials.
  • The approach provides valuable insights into interfacial charge transfer processes, such as exciton dynamics in photocatalysis.