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

reportActive / Technical Report | Accesssion Number: AD1153238 | Open PDF

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.

Author(s):
Makri, Nancy
Author Organization(s):
UNIVERSITY OF ILLINOIS
Funding Organization(s):
AFOSR, ARLINGTON , VA
Document Type:
Technical Report/Final Report
Publication Date:
2021 Nov 03
Pagination:
8

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution Code:
A - Approved For Public Release
Distribution Statement: Public Release

RECORD

Collection: TRECMS
Identifying Numbers
Report Number(s):
AFRL-AFOSR-VA-TR-2022-0020
Grant Number(s):
FA9550-18-1-0291
Program Element Number(s):
PE61102F
Subject Terms
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
energy transfer, path integrals, integrals, energy, subatomic particles, excitons, algorithms, couplings, quantum information science, scientific research, thermodynamic properties, dynamics, electronic states, illinois, inclusions, phase transformations, physics
Subject Categories:
Physics; Physics
Creation Date:
2021 Nov 19
Update Date:
2022 Jan 04