Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A computational scheme to evaluate Hamaker constants of molecules with
  practical size and anisotropy   We propose a computational scheme to evaluate Hamaker constants, $A$, of
molecules with practical sizes and anisotropies. Upon the increasing
feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves
for such molecules to extract the constants, we discussed how to treat the
averaging over anisotropy and how to correct the bias due to the
non-additivity. We have developed a computational procedure for dealing with
the anisotropy and reducing statistical errors and biases in DMC valuations,
based on possible validations on predicted $A$. We applied the scheme to
cyclohexasilane molecule, Si$_6$H$_{12}$, used in 'printed electronics'
fabrications, getting $A \sim 105 \pm 2$ [zJ], being in plausible range
supported even by other possible extrapolations. The scheme provided here would
open a way to use handy {\it ab initio} evaluations to predict wettabilities as
in the form of materials informatics over broader molecules.

7
The categories of this paper are: hep-th
6
The categories of this paper are: astro-ph
36
The categories of this paper are: cmp-lg
16
The categories of this paper are: stat
12
The categories of this paper are: nucl-th
15
The categories of this paper are: nucl-ex
17
The categories of this paper are: q-fin
1
The categories of this paper are: cs
0
The categories of this paper are: hep-ph
14
The categories of this paper are: math-ph
29
The categories of this paper are: funct-an
30
The categories of this paper are: q-alg
32
The categories of this paper are: atom-ph
35
The categories of this paper are: mtrl-th
8
The categories of this paper are: hep-ex
4
The categories of this paper are: cond-mat