Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Efficient first principles simulation of electron scattering factors for
  transmission electron microscopy   Electron microscopy is a powerful tool for studying the properties of
materials down to their atomic structure. In many cases, the quantitative
interpretation of images requires simulations based on atomistic structure
models. These typically use the independent atom approximation that neglects
bonding effects, which may, however, be measurable and of physical interest.
Since all electrons and the nuclear cores contribute to the scattering
potential, simulations that go beyond this approximation have relied on
computationally highly demanding all-electron calculations. Here, we describe a
new method to generate ab initio electrostatic potentials when describing the
core electrons by projector functions. Combined with an interface to
quantitative image simulations, this implementation enables an easy and fast
means to model electron microscopy images. We compare simulated transmission
electron microscopy images and diffraction patterns to experimental data,
showing an accuracy equivalent to earlier all-electron calculations at a much
lower computational cost.

24
The categories of this paper are: dg-ga
5
The categories of this paper are: gr-qc
32
The categories of this paper are: atom-ph
9
The categories of this paper are: nlin
1
The categories of this paper are: cs
0
The categories of this paper are: hep-ph
10
The categories of this paper are: q-bio
36
The categories of this paper are: cmp-lg
11
The categories of this paper are: hep-lat
19
The categories of this paper are: eess
16
The categories of this paper are: stat
13
The categories of this paper are: quant-ph
12
The categories of this paper are: nucl-th
30
The categories of this paper are: q-alg
21
The categories of this paper are: adap-org
2
The categories of this paper are: math