Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Bradbury, Nadine"'
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 polymethine organic dye molecules compared to time-dependent density functio
Externí odkaz:
http://arxiv.org/abs/2406.09544
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-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for systems consist
Externí odkaz:
http://arxiv.org/abs/2402.16217
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. The Coulomb kernel is fragmented in reciprocal space, and we employ a m
Externí odkaz:
http://arxiv.org/abs/2309.02536
We introduce stochastic techniques that enable the simulations of polaritons resulting from placing giant 2D molecular aggregate crystals with $10^8$ interacting excitonic dyes in realistic multi-mode cavities. We show that the intermolecular couplin
Externí odkaz:
http://arxiv.org/abs/2308.04385
We develop an improved stochastic formalism for the Bethe-Salpeter equation, based on an exact separation of the effective-interaction $W$ to two parts, $W=(W-v_W)+v_W$ where the latter is formally any translationally-invariant interaction $v_W(r-r')
Externí odkaz:
http://arxiv.org/abs/2302.07381
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 calculation of the action of the effective Coulombic interaction, $W$, through a
Externí odkaz:
http://arxiv.org/abs/2205.06690
Autor:
Bradbury, Nadine C, Chuang, Chern, Deshmukh, Arundhati P, Rabani, Eran, Baer, Roi, Caram, Justin R, Neuhauser, Daniel
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 systems relied on numerically diagonalizing the dense and disordered Fre
Externí odkaz:
http://arxiv.org/abs/2008.13228
Akademický článek
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Akademický článek
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Publikováno v:
Journal of Chemical Physics; 7/21/2022, Vol. 157 Issue 3, p1-7, 7p
