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
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 …
Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS)
Decimation of the Green function in graphene nanoribbons
Calculations of 2DEG accumulation STO ionic liquid gate electric double layer transistors from Masters thesis
MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit
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
Interactive fitting routine for thermoluminescence glow curves (either discrete or continuous density of states)
Post-processing scripts for VASP output files, with focus on gnuplot formats
Numerical methods for tight-binding models --CPA, KPM, Chebyshev expansion
A simple script to draw band structure and DOS diagram
Demonstration of a simple data visualization dashboard for electronic structure data in a Jupyter notebook.
Tight Binding calculation of the Density of States of disordered materials
This code can be used to integrate the Density of states (DOS) by simply using Simpson's rule for integration
Matlab tools to visualize and process the output of a VASP calculation.
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
Matplotlib wrapper for WIEN2k post-processing
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