7 citations · 14 across the 11 of their papers we have counts for
14 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…
Efficient Deterministic-Stochastic Representation of the Coulomb Operator in Real Space
Nafiz Faiaz, Tucker Allen, Dimitri Bazile +2
We present an efficient mixed deterministic-stochastic approach for constructing the Coulomb operator in real space that preserves accuracy across the full spectral range. The domi…
Real-Time Approach to the Dynamical Bethe-Salpeter Equation for Finite Systems
Tucker Allen, Barry Y. Li, Daniel Neuhauser
We present a real-time linear-response approach to solving the dynamical Bethe-Salpeter equation (BSE). The polarization part of the screened interaction is obtained from time-depe…
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…
Stochastic GW with the Orthogonalized Projector Augmented Wave Method
Dimitri Bazile, Minh Nguyen, Yuji Kon +2
We introduce stochastic GW with the orthogonalized projector augmented-wave method (OPAW-sGW). This implementation enables accurate quasiparticle band gaps on significantly coarser…
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…
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
Phillip S. Thomas, Minh Nguyen, Dimitri Bazile +6
is a code for computing accurate Quasi-Particle (QP) energies of molecules and material systems in the GW approximation. utilizes th…
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
Kyle Chen, Barry Y. Li, Tucker Allen +1
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence m…
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…
Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
Tucker Allen, Barry Y. Li, Tim Duong +2
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functio…
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…
GW with hybrid functionals for large molecular systems
Tucker Allen, Minh Nguyen, Daniel Neuhauser
A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stocha…
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…