Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: On-the-fly ab initio semiclassical evaluation of third-order response
  functions for two-dimensional electronic spectroscopy   Ab initio computation of two-dimensional electronic spectra is an expanding
field, whose goal is improving upon simple, few-dimensional models often
employed to explain experiments. Here, we propose an accurate and
computationally affordable approach, based on the single-trajectory
semiclassical thawed Gaussian approximation, to evaluate two-dimensional
electronic spectra. Importantly, the method is exact for arbitrary harmonic
potentials with mode displacement, changes in the mode frequencies, and
inter-mode coupling (Duschinsky effect), but can also account partially for the
anharmonicity of the involved potential energy surfaces. We test its accuracy
on a set of model Morse potentials and use it to study anharmonicity and
Duschinsky effects on the linear and two-dimensional electronic spectra of
phenol. We find that in this molecule, the anharmonicity effects are weak,
whereas the Duschinsky rotation and the changes in the mode frequencies must be
included in accurate simulations. In contrast, the widely used displaced
harmonic oscillator model captures only the basic physics of the problem but
fails to reproduce the correct vibronic lineshape.

28
The categories of this paper are: alg-geom
18
The categories of this paper are: econ
37
The categories of this paper are: supr-con
27
The categories of this paper are: comp-gas
33
The categories of this paper are: plasm-ph
6
The categories of this paper are: astro-ph
22
The categories of this paper are: chao-dyn
7
The categories of this paper are: hep-th
1
The categories of this paper are: cs
30
The categories of this paper are: q-alg
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
24
The categories of this paper are: dg-ga
10
The categories of this paper are: q-bio
12
The categories of this paper are: nucl-th
4
The categories of this paper are: cond-mat