Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio theory and modeling of water   Water is of the utmost importance for life and technology. However, a
genuinely predictive ab initio model of water has eluded scientists. We
demonstrate that a fully ab initio approach, relying on the strongly
constrained and appropriately normed (SCAN) density functional, provides such a
description of water. SCAN accurately describes the balance among covalent
bonds, hydrogen bonds, and van der Waals interactions that dictates the
structure and dynamics of liquid water. Notably, SCAN captures the density
difference between water and ice I{\it h} at ambient conditions, as well as
many important structural, electronic, and dynamic properties of liquid water.
These successful predictions of the versatile SCAN functional open the gates to
study complex processes in aqueous phase chemistry and the interactions of
water with other materials in an efficient, accurate, and predictive, ab initio
manner.

13
The categories of this paper are: quant-ph
30
The categories of this paper are: q-alg
6
The categories of this paper are: astro-ph
5
The categories of this paper are: gr-qc
36
The categories of this paper are: cmp-lg
16
The categories of this paper are: stat
17
The categories of this paper are: q-fin
2
The categories of this paper are: math
22
The categories of this paper are: chao-dyn
1
The categories of this paper are: cs
23
The categories of this paper are: solv-int
37
The categories of this paper are: supr-con
32
The categories of this paper are: atom-ph
7
The categories of this paper are: hep-th
28
The categories of this paper are: alg-geom
19
The categories of this paper are: eess