Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio simulation of laser-induced electronic and vibrational
  coherence   We introduce an efficient quantum-semiclassical method based on
time-dependent density-functional theory (TDDFT) for the parameter-free
simulation of laser-induced electronic and vibrational coherences in condensed
matter and their subsequent decay on the femtosecond timescale. With the
example of (extended) carbon-conjugated molecules, we show that an
ensemble-averaging approach with initial configurations taken from a nuclear
quantum distribution remedies many of the shortcomings of the quantum-classical
combination of real-time TDDFT and Ehrenfest molecular dynamics, naturally
introducing a damping of electronic coherence and ultrafast non-adiabatic
coupling between excited states. The number of required simulations decreases
with the size and rigidity of the investigated compounds so that computational
costs remain moderate even for large systems for which the mean-field approach
shines. This work paves the way towards first-principles simulations of
coherent nonlinear spectroscopy without empirical parameters, as an independent
counterpart to corresponding experimental results.

0
The categories of this paper are: hep-ph
18
The categories of this paper are: econ
7
The categories of this paper are: hep-th
11
The categories of this paper are: hep-lat
36
The categories of this paper are: cmp-lg
35
The categories of this paper are: mtrl-th
9
The categories of this paper are: nlin
23
The categories of this paper are: solv-int
19
The categories of this paper are: eess
12
The categories of this paper are: nucl-th
21
The categories of this paper are: adap-org
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
30
The categories of this paper are: q-alg
37
The categories of this paper are: supr-con
32
The categories of this paper are: atom-ph