Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
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Updated
Jun 24, 2024 - Python
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
A Jupyter widget to plot bandstructure and density of states.
Post-processing toolkit for electronic structure calculations
Band Structure and Density of States computation of the Brillouin Zone.
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
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!
Numerical methods for tight-binding models --CPA, KPM, Chebyshev expansion
Decimation of the Green function in graphene nanoribbons
Matlab tools to visualize and process the output of a VASP calculation.
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 …
This code can be used to integrate the Density of states (DOS) by simply using Simpson's rule for integration
Calculations of 2DEG accumulation STO ionic liquid gate electric double layer transistors from Masters thesis
A simple script to draw band structure and DOS diagram
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