Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A modified nudged elastic band algorithm with adaptive spring lengths   We present a modified version of the nudged elastic band (NEB) algorithm to
find minimum energy paths con-necting two known configurations. We show that
replacing the harmonic band-energy term with a discretized version of the
Onsager-Machlup action leads to a NEB algorithm with adaptive spring lengths
that automatically increase the resolution of the minimum energy path around
the saddle point of the potential energy surface. The method has the same
computational cost per optimization step of the standard NEB algorithm and does
not introduce additional parameters. We present applications to the
isomerization of alanine dipeptide, the elimination of hydrogen from ethane and
the healing of a 5-77-5 defect in graphene.

9
The categories of this paper are: nlin
16
The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
5
The categories of this paper are: gr-qc
1
The categories of this paper are: cs
23
The categories of this paper are: solv-int
28
The categories of this paper are: alg-geom
29
The categories of this paper are: funct-an
7
The categories of this paper are: hep-th
19
The categories of this paper are: eess
17
The categories of this paper are: q-fin
8
The categories of this paper are: hep-ex
35
The categories of this paper are: mtrl-th
37
The categories of this paper are: supr-con
20
The categories of this paper are: acc-phys
0
The categories of this paper are: hep-ph