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Nonuniform Screening Reshapes Collective Excitons in Molecular Aggregates from Stochastic Bethe-Salpeter Theory
Barry Y. Li, Chern Chuang, Tim Duong +3
We build and apply an stochastic Bethe-Salpeter Equation (sBSE) approach to planar cyanine dye aggregate clusters containing up to 2,856 valence electrons. Usi…
Simulating Exciton Transport with Complex Absorbing Potentials
Dimitri Bazile, Justin Caram, Chern Chuang +1
We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this approach, CAPs act as n…
Unraveling vibronic interactions in molecules functionalized with optical cycling centers
Pawel Wojcik, Haowen Zhou, Taras Khvorost +7
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated coun…
Parameterized Attenuated Exchange for Generalized TDHF@ Applications
Barry Y. Li, Tim Duong, Tucker Allen +3
Building upon our previously developed time-dependent Hartree-Fock (TDHF)@ method, based on many-body perturbation theory and specifically the Bethe-Salpeter Equation (BSE), w…
No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes
Nadine C. Bradbury, Barry Y. Li, Tucker Allen +2
We introduce an individually fitted screened-exchange interaction for the time-dependent Hartree-Fock (TDHF) method and show that it resolves the missing binding energies in polyme…
Extending the large molecule limit: The role of Fermi resonance in developing a quantum functional group
Guo-Zhu Zhu, Guanming Lao, Claire E. Dickerson +4
Polyatomic molecules equipped with optical cycling centers (OCCs), enabling continuous photon scattering during optical excitation, are exciting candidates for advancing quantum in…
Nonadiabatic derivative couplings through multiple Franck-Condon modes dictate the energy gap law for near and short-wave infrared dye molecules
Pablo Ramos, Hannah Friedman, Barry Y. Li +4
Near infrared (NIR, 700 - 1,000 nm) and short-wave infrared (SWIR, 1,000 - 2,000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state…
Stochastic Metholodgy Shows Molecular Interactions Protect 2D Polaritons
Nadine Bradbury, Raphael Ribeiro, Justin R. Caram +1
We introduce stochastic techniques that enable the simulations of polaritons resulting from placing giant 2D molecular aggregate crystals with interacting excitonic dyes in…
Bethe Salpeter Equation Spectra for Very Large Systems
Nadine Bradbury, Minh Nguyen, Justin R Caram +1
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculatio…
Stochastically Realized Observables for Excitonic Molecular Aggregates
Nadine C Bradbury, Chern Chuang, Arundhati P Deshmukh +4
We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such sy…
Generalized Kasha's Scheme for Classifying Two-Dimensional Excitonic Molecular Aggregates: Temperature Dependent Absorption Peak Frequency Shift
Chern Chuang, Doran I. G. Bennett, Justin R. Caram +3
We propose a generalized theoretical framework for classifying two-dimensional (2D) excitonic molecular aggregates based on an analysis of temperature dependent spectra. In additio…