Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Incorporating Nuclear Quantum Effects in Molecular Dynamics   The accurate incorporation of nuclear quantum effects in large-scale
molecular dynamics simulations remains a significant challenge. Here, we
develop a new formulation of the equations of motion for molecular dynamics
that utilizes an effective energy surface obtained from a constrained energy
minimization with given quantum nuclear expectation positions, thus enabling
the incorporation of nuclear quantum effects in molecular dynamics simulations.
With a series of model systems, we demonstrate that this new approach is
significantly more accurate in describing vibrations than classical molecular
dynamics and can also accurately describe tunneling, which classical molecular
dynamics is unable to do. It is comparable to or more accurate than centroid
molecular dynamics and ring-polymer molecular dynamics. Through a combination
with constrained nuclear electronic orbital density functional theory, this new
approach is promising for practical molecular simulations with nuclear quantum
effects incorporated.

12
The categories of this paper are: nucl-th
17
The categories of this paper are: q-fin
2
The categories of this paper are: math
37
The categories of this paper are: supr-con
1
The categories of this paper are: cs
19
The categories of this paper are: eess
15
The categories of this paper are: nucl-ex
6
The categories of this paper are: astro-ph
13
The categories of this paper are: quant-ph
18
The categories of this paper are: econ
30
The categories of this paper are: q-alg
36
The categories of this paper are: cmp-lg
21
The categories of this paper are: adap-org
9
The categories of this paper are: nlin
7
The categories of this paper are: hep-th
29
The categories of this paper are: funct-an