Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio thermodynamics of liquid and solid water   Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic
(Ic) ice are predicted based on density functional theory at the
hybrid-functional level, rigorously taking into account quantum nuclear motion,
anharmonic fluctuations and proton disorder. This is made possible by combining
advanced free energy methods and state-of-the-art machine learning techniques.
The ab initio description leads to structural properties in excellent agreement
with experiments, and reliable estimates of the melting points of light and
heavy water. We observe that nuclear quantum effects contribute a crucial 0.2
meV/H$_2$O to the stability of ice Ih, making it more stable than ice Ic. Our
computational approach is general and transferable, providing a comprehensive
framework for quantitative predictions of ab initio thermodynamic properties
using machine learning potentials as an intermediate step.

17
The categories of this paper are: q-fin
29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
18
The categories of this paper are: econ
22
The categories of this paper are: chao-dyn
30
The categories of this paper are: q-alg
20
The categories of this paper are: acc-phys
25
The categories of this paper are: patt-sol
7
The categories of this paper are: hep-th
23
The categories of this paper are: solv-int
13
The categories of this paper are: quant-ph
37
The categories of this paper are: supr-con
10
The categories of this paper are: q-bio
16
The categories of this paper are: stat
33
The categories of this paper are: plasm-ph
5
The categories of this paper are: gr-qc