Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Low-cost orbital-based linear-scaling \emph{ab initio} molecular
  dynamics for weakly-interacting systems   Within the framework of linear-scaling Kohn-Sham density functional theory, a
robust method for maintaining compact localized orbitals close to the ground
state is coupled with nuclear dynamics. This allows to obviate the commonly
employed optimization of the one-electron density matrix and thus create an
efficient orbital-only molecular dynamics method for weakly-interacting
systems. An application to liquid water demonstrates that the low computational
overhead of the method makes it well-suited for routine simulations whereas its
linear-scaling complexity allows to extend first-principle dynamical studies of
molecular systems to previously inaccessible length scales.

16
The categories of this paper are: stat
2
The categories of this paper are: math
26
The categories of this paper are: bayes-an
11
The categories of this paper are: hep-lat
14
The categories of this paper are: math-ph
17
The categories of this paper are: q-fin
28
The categories of this paper are: alg-geom
37
The categories of this paper are: supr-con
6
The categories of this paper are: astro-ph
29
The categories of this paper are: funct-an
35
The categories of this paper are: mtrl-th
23
The categories of this paper are: solv-int
25
The categories of this paper are: patt-sol
15
The categories of this paper are: nucl-ex
7
The categories of this paper are: hep-th
10
The categories of this paper are: q-bio