Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Evaluation of the nondiabaticity of quantum molecular dynamics with the
  dephasing representation of quantum fidelity   We propose an approximate method for evaluating the importance of
non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses
a generalization of the dephasing representation (DR) of quantum fidelity to
several diabatic potential energy surfaces and its computational cost is the
cost of dynamics of a classical phase space distribution. It can be implemented
easily into any molecular dynamics program and also can utilize on-the-fly ab
initio electronic structure information. We test the methodology on three model
problems introduced by Tully and on the photodissociation of NaI. The results
show that for dynamics close to the diabatic limit the decay of fidelity due to
nondiabatic effects is described accurately by the DR. In this regime, unlike
the mixed quantum-classical methods such as surface hopping or Ehrenfest
dynamics, the DR can capture more subtle quantum effects than the population
transfer between potential energy surfaces. Hence we propose using the DR to
estimate the dynamical importance of diabatic, spin-orbit, or other couplings
between potential energy surfaces. The acquired information can help reduce the
complexity of a studied system without affecting the accuracy of the quantum
simulation.

31
The categories of this paper are: ao-sci
35
The categories of this paper are: mtrl-th
27
The categories of this paper are: comp-gas
34
The categories of this paper are: chem-ph
0
The categories of this paper are: hep-ph
6
The categories of this paper are: astro-ph
16
The categories of this paper are: stat
32
The categories of this paper are: atom-ph
21
The categories of this paper are: adap-org
29
The categories of this paper are: funct-an
11
The categories of this paper are: hep-lat
25
The categories of this paper are: patt-sol
22
The categories of this paper are: chao-dyn
10
The categories of this paper are: q-bio
26
The categories of this paper are: bayes-an
5
The categories of this paper are: gr-qc