Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Using Gaussian Process Regression to Simulate the Vibrational Raman
  Spectra of Molecular Crystals   Vibrational properties of molecular crystals are constantly used as
structural fingerprints, in order to identify both the chemical nature and the
structural arrangement of molecules. The simulation of these properties is
typically very costly, especially when dealing with response properties of
materials to e.g. electric fields, which require a good description of the
perturbed electronic density. In this work, we use Gaussian process regression
(GPR) to predict the static polarizability and dielectric susceptibility of
molecules and molecular crystals. We combine this framework with ab initio
molecular dynamics to predict their anharmonic vibrational Raman spectra. We
stress the importance of data representation, symmetry, and locality, by
comparing the performance of different flavors of GPR. In particular, we show
the advantages of using a recently developed symmetry-adapted version of GPR.
As an examplary application, we choose Paracetamol as an isolated molecule and
in different crystal forms. We obtain accurate vibrational Raman spectra in all
cases with less than 1000 training points, and obtain improvements when using a
GPR trained on the molecular monomer as a baseline for the crystal GPR models.
Finally, we show that our methodology is transferable across polymorphic forms:
we can train the model on data for one structure, and still be able to
accurately predict the spectrum for a second polymorph. This procedure provides
an independent route to access electronic structure properties when performing
force-evaluations on empirical force-fields or machine-learned potential energy
surfaces.

19
The categories of this paper are: eess
12
The categories of this paper are: nucl-th
27
The categories of this paper are: comp-gas
0
The categories of this paper are: hep-ph
9
The categories of this paper are: nlin
34
The categories of this paper are: chem-ph
23
The categories of this paper are: solv-int
13
The categories of this paper are: quant-ph
26
The categories of this paper are: bayes-an
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The categories of this paper are: dg-ga
25
The categories of this paper are: patt-sol
21
The categories of this paper are: adap-org
35
The categories of this paper are: mtrl-th
28
The categories of this paper are: alg-geom
31
The categories of this paper are: ao-sci
8
The categories of this paper are: hep-ex