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vasp_ldos_map

Methods for interpolating the local density of states (ldos) from a VASP calculation. The ldos is weighted by the tunneling probability from a specified position above the surface, producing results analogous to a scanning tunneling microscopy experiment.

https://github.com/benwmcdowell/vasp_ldos_map

Science Score: 67.0%

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Repository

Methods for interpolating the local density of states (ldos) from a VASP calculation. The ldos is weighted by the tunneling probability from a specified position above the surface, producing results analogous to a scanning tunneling microscopy experiment.

Basic Info
  • Host: GitHub
  • Owner: benwmcdowell
  • License: mit
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 154 KB
Statistics
  • Stars: 5
  • Watchers: 1
  • Forks: 1
  • Open Issues: 0
  • Releases: 1
Created almost 5 years ago · Last pushed about 2 years ago
Metadata Files
Readme License Citation

README.md

VASPldosmap

Using the DOSCAR output by VASP, the local density of states (LDOS) is interpolated at a distance from the surface of the system via the site projected density of states (DOS). The LDOS is weighted by the tunneling probability to give maps similar to those obtained in scanning tunneling microscopy (STM) experiments. The interpolation of the LDOS is fully parallelizable, with each grid point (or row, for LDOS lines) calculated independently.

The LDOS images are calculated using the method described in: https://pubs.acs.org/doi/10.1021/acs.jpclett.2c03817.

DOI

Owner

  • Name: Benjamin McDowell
  • Login: benwmcdowell
  • Kind: user
  • Location: Eugene, OR
  • Company: University of Oregon

PhD Candidate in Physical Chemistry Writing scripts for DFT post-processing, modeling quantum mechanics, and analysis of scanning probe experiments.

Citation (CITATION.cff) 

cff-version: 1.0.0
message: "If you use this software, please cite it as below."
authors:
  - family-names: McDowell
    given-names: Benjamin W.
    orcid: https://orcid.org/0000-0003-3767-7106
title: "VASP_ldos_map"
version: 1.0.0
date-released: 2023-10-05

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