1.1k citations · 1.6k across the 17 of their papers we have counts for
19 papers
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…
Vibronic coupling limits the use of high-lying electronic states in complex molecules for laser cooling
Haowen Zhou, Pawel Wojcik, Guo-Zhu Zhu +7
Laser cooling of large, complex molecules is a long-standing goal, instrumental for enabling new quantum technology and precision measurements. A primary consideration for the feas…
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…
Laser spectroscopy of aromatic molecules with optical cycling centers: strontium (I) phenoxides
Guanming Lao, Guo-Zhu Zhu, Claire E. Dickerson +5
We report the production and spectroscopic characterization of strontium (I) phenoxide (, or SrOPh) and variants featuring electron-withdrawing groups…
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…
Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes
Debayan Mitra, Zack D. Lasner, Guo-Zhu Zhu +8
Rapid and repeated photon cycling has enabled precision metrology and the development of quantum information systems using a variety of atoms and simple molecules. Extending optica…
Functionalizing Aromatic Compounds with Optical Cycling Centers
Guo-Zhu Zhu, Debayan Mitra, Benjamin L. Augenbraun +9
Molecular design principles provide guidelines for augmenting a molecule with a smaller group of atoms to realize a desired property or function. We demonstrate that these concepts…
Achieving a quantum smart workforce
Clarice D. Aiello, D. D. Awschalom, Hannes Bernien +29
Interest in building dedicated Quantum Information Science and Engineering (QISE) education programs has greatly expanded in recent years. These programs are inherently convergent,…
Franck-Condon tuning of optical cycling centers by organic functionalization
Claire E. Dickerson, Han Guo, Ashley J. Shin +4
Laser induced electronic excitations that spontaneously emit photons and decay directly to the initial ground state ("optical cycling transitions") are used in quantum information…
A Chirality-Based Quantum Leap
Clarice D. Aiello, Muneer Abbas, John M. Abendroth +41
Chiral degrees of freedom occur in matter and in electromagnetic fields and constitute an area of research that is experiencing renewed interest driven by recent observations of th…
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…
Long-lived quantum coherence in photosynthetic complexes at physiological temperature
Gitt Panitchayangkoon, Dugan Hayes, Kelly A. Fransted +5
Photosynthetic antenna complexes capture and concentrate solar radiation by transferring the excitation to the reaction center which stores energy from the photon in chemical bonds…