12 papers · 1 filter
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…