Modular Path Integral Methodology for Exciton-Vibration Dynamics of Extended Systems

Abstract

This award has supported the development of the modular path integral (MPI) methodology, a fully quantum mechanical approach to electron-vibration and spin-phonon dynamics in extended systems composed of one-dimensional segments. The distinguishing advantage of MPI is the combination of (i) linear scaling with system size and (ii) the ability to account exactly for any number of intramolecular vibrations at zero or finite temperature. Several advances led to a highly efficient algorithm for numerically exact, quantum mechanical simulations of spin- and exciton-vibration dynamics in large molecular aggregates. The MPI methodology has been used to investigate the complex interplay between coherent exciton dynamics and the damping effects of intramolecular vibrations in aggregates of pelynenebisimide containing.

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Document Details

Document Type
Technical Report
Publication Date
Nov 03, 2021
Accession Number
AD1153238

Entities

People

  • Nancy Makri

Organizations

  • University of Illinois Urbana–Champaign

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Algorithms
  • Couplings
  • Dynamics
  • Electronic States
  • Electrons
  • Energy
  • Energy Transfer
  • Excitation
  • Excitons
  • Illinois
  • Inclusions
  • Integrals
  • Molecules
  • Path Integrals
  • Phase Transformations
  • Physics
  • Quantum Information Science
  • Scientific Research
  • Simulations
  • Subatomic Particles
  • Thermodynamic Properties

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Microelectronics - Microelectromechanical Systems
  • Quantum Computing