Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Modelling the photochrome-TiO2 interface with Bethe-Salpeter and TD-DFT
  methods   Hybrid organic/inorganic-semiconductor systems have important applications in
both molecular electronics and in photo-responsive materials. The
characterization of the interface and of the electronic excited-states of these
hybrid systems remains a challenge for state-of-the-art computational methods,
as the systems of interest are large. In the present investigation, we present
for the first time a many-body Green's function Bethe-Salpeter investigation of
a series of photochromic molecules adsorbed onto TiO2 nanoclusters. Based on
these studies, the performance of TD-DFT is assessed. Using a state-of-the-art
computational protocol, the photochromic properties of different hybrid systems
are assessed. This work shows that qualitatively different conclusions can be
reached with TD-DFT relying on various exchange-correlation functionals for
such organic/inorganic interfaces, and paves the way to more accurate
simulation of many materials.

15
The categories of this paper are: nucl-ex
19
The categories of this paper are: eess
14
The categories of this paper are: math-ph
30
The categories of this paper are: q-alg
1
The categories of this paper are: cs
6
The categories of this paper are: astro-ph
7
The categories of this paper are: hep-th
32
The categories of this paper are: atom-ph
28
The categories of this paper are: alg-geom
2
The categories of this paper are: math
5
The categories of this paper are: gr-qc
17
The categories of this paper are: q-fin
16
The categories of this paper are: stat
13
The categories of this paper are: quant-ph
23
The categories of this paper are: solv-int
35
The categories of this paper are: mtrl-th