Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic energy level alignment at metal-molecule interfaces with a GW
  approach   Using density functional theory and many-body perturbation theory within a GW
approximation, we calculate the electronic structure of a metal-molecule
interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through
direct comparison with photoemission data, we show that a conventional
G$_0$W$_0$ approach can underestimate the energy of the adsorbed molecular
resonance relative to the Au Fermi level by up to 0.8 eV. The source of this
discrepancy is twofold: a 0.7 eV underestimate of the gas phase ionization
energy (IE), and a 0.2 eV overestimate of the Au work function. Refinements to
self-energy calculations within the GW framework that account for deviations in
both the Au work function and BDA gas-phase IE can result in an interfacial
electronic level alignment in quantitative agreement with experiment.

31
The categories of this paper are: ao-sci
12
The categories of this paper are: nucl-th
22
The categories of this paper are: chao-dyn
16
The categories of this paper are: stat
14
The categories of this paper are: math-ph
19
The categories of this paper are: eess
21
The categories of this paper are: adap-org
37
The categories of this paper are: supr-con
3
The categories of this paper are: physics
6
The categories of this paper are: astro-ph
27
The categories of this paper are: comp-gas
23
The categories of this paper are: solv-int
1
The categories of this paper are: cs
35
The categories of this paper are: mtrl-th
7
The categories of this paper are: hep-th
8
The categories of this paper are: hep-ex