Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Machine Learning Dielectric Screening for the Simulation of Excited
  State Properties of Molecules and Materials   Accurate and efficient calculations of absorption spectra of molecules and
materials are essential for the understanding and rational design of broad
classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole
pairs usually yields accurate predictions of absorption spectra, but it is
computationally expensive, especially if thermal averages of spectra computed
for multiple configurations are required. We present a method based on machine
learning to evaluate a key quantity entering the definition of absorption
spectra: the dielectric screening. We show that our approach yields a model for
the screening that is transferable between multiple configurations sampled
during first principles molecular dynamics simulations; hence it leads to a
substantial improvement in the efficiency of calculations of finite temperature
spectra. We obtained computational gains of one to two orders of magnitude for
systems with 50 to 500 atoms, including liquids, solids, nanostructures, and
solid/liquid interfaces. Importantly, the models of dielectric screening
derived here may be used not only in the solution of the BSE but also in
developing functionals for time-dependent density functional theory (TDDFT)
calculations of homogeneous and heterogeneous systems. Overall, our work
provides a strategy to combine machine learning with electronic structure
calculations to accelerate first principles simulations of excited-state
properties.

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The categories of this paper are: math
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The categories of this paper are: math-ph
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The categories of this paper are: econ
36
The categories of this paper are: cmp-lg
1
The categories of this paper are: cs
24
The categories of this paper are: dg-ga
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The categories of this paper are: chao-dyn
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The categories of this paper are: nucl-th
31
The categories of this paper are: ao-sci
29
The categories of this paper are: funct-an
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The categories of this paper are: adap-org
32
The categories of this paper are: atom-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: hep-lat
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The categories of this paper are: gr-qc