Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Non-adiabatic molecular dynamics simulation for carrier transport in a
  molecular monolayer   We present a new approach to carry out non-adiabatic molecular dynamics to
study the carrier mobility in an organic monolayer. This approach allows the
calculation of a 4802 atom system for 825 fs in about three hours using 51,744
computer cores while maintaining a plane wave pseudopotential density
functional theory level accuracy for the Hamiltonian. Our simulation on a
pentathiophene butyric acid monolayer reveals a previously unknown new
mechanism for the carrier transport in such systems: the hole wave functions
are localized by thermo fluctuation induced disorder, while its transport is
via charge transfer during state energy crossing. The simulation also shows
that the system is not in thermo dynamic equilibrium in terms of adiabatic
state populations according to Boltzmann distribution. Our simulation is
achieved by introducing a linear time dependence approximation of the
Hamiltonian within a fs time interval, and by using the charge patching method
to yield the Hamiltonian, and overlapping fragment method to diagonalize the
Hamiltonian matrix.

12
The categories of this paper are: nucl-th
37
The categories of this paper are: supr-con
0
The categories of this paper are: hep-ph
18
The categories of this paper are: econ
27
The categories of this paper are: comp-gas
7
The categories of this paper are: hep-th
21
The categories of this paper are: adap-org
26
The categories of this paper are: bayes-an
36
The categories of this paper are: cmp-lg
23
The categories of this paper are: solv-int
19
The categories of this paper are: eess
33
The categories of this paper are: plasm-ph
3
The categories of this paper are: physics
9
The categories of this paper are: nlin
29
The categories of this paper are: funct-an
11
The categories of this paper are: hep-lat