16 citations · 51 across the 11 of their papers we have counts for
11 papers
Environment-Induced Exciton Renormalization in the Photosystem II Reaction Center
Tucker Allen, Barry Y. Li, Nadine C. Bradbury +1
Protein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein…
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…
Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
Nadine C. Bradbury, Titouan Duston, Zhen Tao +3
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states (CH, CH, O) going beyond the Born…
A Basis-Free Phase Space Electronic Hamiltonian That Recovers Beyond Born-Oppenheimer Electronic Momentum and Current Density
Zhen Tao, Tian Qiu, Xuezhi Bian +1
We present a phase-space electronic Hamiltonian (parameterized by both nuclear position and momentum ) that boosts each electron into the mo…
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…
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
Mykola Sereda, Tucker Allen, Nadine C. Bradbury +2
We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-d…
Deterministic/Fragmented-Stochastic Exchange for Large Scale Hybrid DFT Calculations
Nadine C. Bradbury, Tucker Allen, Minh Nguyen +1
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. T…
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…
Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems
Nadine C. Bradbury, Tucker Allen, Minh Nguyen +2
We develop an improved stochastic formalism for the Bethe-Salpeter equation, based on an exact separation of the effective-interaction to two parts, where the l…
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…