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Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation.

Thomas Knoll1, Benjamin G Levine1

  • 1Department of Chemistry and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, United States.

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We developed the real-time Tamm-Dancoff approximation (RT-TDA) for efficient electronic structure calculations. This method accurately models electron dynamics and optical properties, even in intense fields, and is accelerated by GPUs.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Traditional time-independent methods struggle with complex optical property calculations.
  • Time-dependent electronic structure methods offer improved efficiency and accuracy.
  • Existing methods have limitations in describing electron dynamics under intense fields.

Purpose of the Study:

  • To develop a novel real-time method for electronic structure calculations.
  • To accurately compute linear and nonlinear optical properties.
  • To overcome limitations of adiabatic Kohn-Sham methods in intense fields.

Main Methods:

  • Developed the real-time Tamm-Dancoff approximation (RT-TDA).
  • Propagated linear-response time-dependent density functional theory (LR-TDDFT) amplitudes in real-time.
  • Utilized adiabatic approximation and a many-electron basis.
  • Leveraged graphics processing units (GPUs) for accelerated simulations.

Main Results:

  • Demonstrated RT-TDA's ability to model electron dynamics in intense fields.
  • Calculated the linear absorption spectrum of a large organic molecule (120 heavy atoms).
  • Observed Rabi oscillations and nonlinear 2-photon absorption, including the AC Stark effect.

Conclusions:

  • RT-TDA provides an efficient, accurate, and robust alternative for optical property calculations.
  • The method overcomes limitations of previous approaches for intense field dynamics.
  • GPU acceleration enables larger-scale simulations and broader applicability.