Daniel Neuhauser

Stochastic GW with the orthogonalized projector augmented wave method

Dimitri Bazile, Minh Nhat Nguyen, Yuji Kon, Tucker Allen et autres

We introduce stochastic GW with the orthogonalized projector augmented-wave method. This implementation enables accurate quasiparticle bandgaps on significantly coarser real-space grids than norm-conserving pseudopotential stochastic GW. The orthogonalized projector augmented-wave representation preserves the formal all-electron character and enables stochastic sampling of Green's …

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Efficient Deterministic-Stochastic Representation of the Coulomb Operator in Real Space

Nafiz Faiaz, Tucker Allen, Dimitri Bazile, Kajsa Williams et autres

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 dominant long-range components of the interaction are captured deterministically via a compact, low-rank approximation, constructed using Chebyshev-filtered subspace …

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Simulating exciton transport with complex absorbing potentials

Dimitri Bazile, Justin Caram, Chern Chuang, Daniel Neuhauser

We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this framework, CAPs act as non-Hermitian reservoirs and sinks, enabling an effective assessment of transport efficiency. We apply this approach to cyanine …

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Stochastic evaluation of exciton–exciton annihilation rate in 2D molecular aggregates

Chengyu Kuang, Dimitri Bazile, Chern Chuang, Daniel Neuhauser et autres

Exciton-exciton annihilation (EEA) is a process by which two excitons combine to form a single high energy excitation. In molecular chromophore aggregates, EEA is governed by microscopic two-exciton coherence that depends on long-range coupling and supramolecular geometry, motivating scalable quantum mechanical rate …

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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-dependent Hartree propagation of the one-particle density matrix within an orbital basis-set representation. The frequency convolution defining the dynamical …

Intermolecular Excitonic Coupling in Molecular Aggregates Facilitates Polariton Formation

Alexandra Wright, Nadine C. Bradbury, Daniel Neuhauser, Ellen M. Sletten et autres

J-aggregates of cyanine dyes are optimal organic materials for polariton formation, enabling access to concentrated solution-processable thin films, extreme transition dipole strength due to superradiance, and ultranarrow line widths. In the polaritonic literature, J-aggregates are often viewed as large molecules with narrow …

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Stochastic Evaluation of Exciton–Exciton Annihilation Rate in 2D Molecular Aggregate

Chengyu Kuang, Dimitri Bazile, Chern Chuang, Daniel Neuhauser et autres

Exciton-exciton annihilation (EEA) is a process by which two excitons combine to form a single high energy excitation. In molecular chromophore aggregates EEA is governed by microscopic two-exciton coherence that depends on long-range coupling and supramolecular geometry, motivating scalable quantum mechanical rate …

us, gb (code pays fourni par la source)

Structural Engineering of Cyanine Dyes to Access Shortwave Infrared-Emissive J-Aggregates

Jillian A. Williams, Austin Bailey, Monica Pengshung, Diankai Liu et autres

Low-cost, safe materials that absorb and emit light at near-infrared (NIR) and shortwave infrared (SWIR) wavelengths are of interest for optical communications, sensors, and diagnostics. One promising avenue to access the NIR/SWIR regions is to self-assemble chromophores into J-aggregates. However, the molecular …

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Intermolecular Excitonic Coupling in Molecular Aggregates Facilitates Polariton Formation

Alexandra Wright, Nadine C. Bradbury, Daniel Neuhauser, Ellen M. Sletten et autres

J-aggregates of cyanine dyes are optimal organic materials for polariton formation, enabling access to concentrated solution-processable thin films, extreme transition dipole strength due to superradiance, and ultranarrow linewidths. The polaritonic literature often neglects the microscopic intermolecular interactions responsible for these effects, condensing …

us (code pays fourni par la source)

Simulating Exciton Transport with Complex Absorbing Potentials

Dimitri Bazile, Justin Caram, Chern Chuang, Daniel Neuhauser

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 non-Hermitian reservoirs and sinks that enable effective measurement of transport efficiency. We apply this framework to cyanine …

us (code pays fourni par la source)

Environment-Induced Exciton Renormalization in the Photosystem II Reaction Center

Tucker Allen, Barry Y. Li, Nadine C. Bradbury, Daniel Neuhauser

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 environment renormalizes excitons has remained computationally inaccessible. The Bethe-Salpeter equation (BSE) within many-body perturbation theory accurately describes excitonic physics …

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Stochastic Evaluation of Exciton–Exciton Annihilation Rate in 2D Molecular Aggregate

Chengyu Kuang, Dimitri Bazile, Chern Chuang, Daniel Neuhauser et autres

Exciton-exciton annihilation (EEA) is a process by which two excitons combine to form a single high energy excitation. In molecular chromophore aggregates EEA is governed by microscopic two-exciton coherence that depends on long-range coupling and supramolecular geometry, motivating scalable quantum mechanical rate …

us, gb (code pays fourni par la source)