Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Bridging molecular dynamics and correlated wave-function methods for
  accurate finite-temperature properties   We introduce the "selPT" perturbative approach, based on ab initio molecular
dynamics (AIMD), for computing accurate finite-temperature properties by
efficiently using correlated wave-function methods. We demonstrate the power of
the method by computing prototypical molecular enthalpies of adsorption in
zeolite (CH$_4$ and CO$_2$ on protonated chabazite at 300~K) using the random
phase approximation. Results are in excellent agreement with experiment. The
improved accuracy provided by selPT represents a crucial step towards the goal
of truly quantitative AIMD prediction of experimental observables at finite
temperature.

8
The categories of this paper are: hep-ex
1
The categories of this paper are: cs
31
The categories of this paper are: ao-sci
29
The categories of this paper are: funct-an
30
The categories of this paper are: q-alg
16
The categories of this paper are: stat
13
The categories of this paper are: quant-ph
7
The categories of this paper are: hep-th
19
The categories of this paper are: eess
2
The categories of this paper are: math
21
The categories of this paper are: adap-org
18
The categories of this paper are: econ
20
The categories of this paper are: acc-phys
33
The categories of this paper are: plasm-ph
22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg