A collection of all my personal Quantum Espresso projects
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Updated
Jan 17, 2022 - PostScript
A collection of all my personal Quantum Espresso projects
Numerical methods for tight-binding models --CPA, KPM, Chebyshev expansion
Calculations of 2DEG accumulation STO ionic liquid gate electric double layer transistors from Masters thesis
Demonstration of a simple data visualization dashboard for electronic structure data in a Jupyter notebook.
Decimation of the Green function in graphene nanoribbons
Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit
Post-processing scripts for VASP output files, with focus on gnuplot formats
Tight Binding calculation of the Density of States of disordered materials
velocity.py reads in GROMACS trr trajectory (that inclides velocity information) and calculates center of mass translational velocity and angular velocity. It also computes translational and rotational kinetic energies, temperatures, velocity autocorrelation functions and power spectra
Depth-resolved density of states plot for VASP
Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and …
MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
A simple script to draw band structure and DOS diagram
Matlab tools to visualize and process the output of a VASP calculation.
This code can be used to integrate the Density of states (DOS) by simply using Simpson's rule for integration
Matplotlib wrapper for WIEN2k post-processing
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
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