Dear all,
I am trying to calculate the density of states of interstitial electrons by following the calculations performed in the paper "Gudmundsdóttir, S., Tang, W., Henkelman, G., Jónsson, H. & Skúlason, E. Local density of states analysis using
bader decomposition for N2 and CO2 adsorbed on Pt (110)-(1⇥2) electrodes. J. Chem. Phys. 137, 164705, DOI:
10.1063/1.4761893 (2012)." and https://doi.org/10.1016/j.matt.2019.06.017. However, i have no idea the exact procedure and methods the authors followed.
I will highly appreciate your help in this regard
Local density of states analysis using bader decomposition
Moderator: moderators
Re: Local density of states analysis using bader decomposition
In the later paper, the authors provide details of the calculations "To compute the density of states contributed by the interstitial electrons, we used the local density of states in regions defined
for the charge maxima using grid based Bader analysis1. In the commonly used projection onto spheres, the results are highly
dependent on the choice of Wigner Seitz radius for each individual atom. When the density of states (DOS) is projected onto
Bader regions, the partial DOS of each subregion correctly sums up to the total density of states. A similar approach has been
applied to a study of molecular adsorption on Pt surface2. In this work, we choose to perform the PDOS analysis for the energy
range from -2.5 to 2.0 eV relative to the Fermi level. First, we split the energy interval into bins with the width of 0.05 eV,
then we calculate the corresponding partial charge densities and perform Bader partition for each bin. To obtain the PDOS for
the interstitial electrons, we choose to sum up the subregions with local charge maxima belonging to the crystal cavities. The
schematic illustration is shown in Fig. S1. In the end, we also apply the Gaussian smearing to the PDOS with the appropriate
width (typically between 0.05-0.08 eV)."
However, i still have no idea, how can i perform these calculations
for the charge maxima using grid based Bader analysis1. In the commonly used projection onto spheres, the results are highly
dependent on the choice of Wigner Seitz radius for each individual atom. When the density of states (DOS) is projected onto
Bader regions, the partial DOS of each subregion correctly sums up to the total density of states. A similar approach has been
applied to a study of molecular adsorption on Pt surface2. In this work, we choose to perform the PDOS analysis for the energy
range from -2.5 to 2.0 eV relative to the Fermi level. First, we split the energy interval into bins with the width of 0.05 eV,
then we calculate the corresponding partial charge densities and perform Bader partition for each bin. To obtain the PDOS for
the interstitial electrons, we choose to sum up the subregions with local charge maxima belonging to the crystal cavities. The
schematic illustration is shown in Fig. S1. In the end, we also apply the Gaussian smearing to the PDOS with the appropriate
width (typically between 0.05-0.08 eV)."
However, i still have no idea, how can i perform these calculations
Re: Local density of states analysis using bader decomposition
There are instructions here: https://theory.cm.utexas.edu/henkelman/code/bader/