dft-calculations
Here are 53 public repositories matching this topic...
VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.
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Aug 31, 2020
Run and manage EMTO-DFT calculations easily with this Python package
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Jan 10, 2021 - Python
School Project: Laser game. Detecting and treating infrared signals form the guns to count the score.
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Jun 1, 2021 - Assembly
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
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Jul 29, 2021 - Python
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Dec 29, 2021 - C
A collection of all my personal Quantum Espresso projects
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Jan 17, 2022 - PostScript
Some part of USPEX source code is published here to help users to interface new codes with USPEX, or debug the previous interfaces. Now, It is also possible to add new fitness functions to USPEX. This will allow users to search for any property that they want using evolutionary algorithm USPEX.
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Jan 18, 2022 - MATLAB
Calculation of DFT and IDFT of N Point Sequence
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Jan 20, 2022 - C++
Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
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Jul 1, 2022 - Python
A Python module to facilitate high-throughput VASP calculations
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Aug 10, 2022 - Python
A grep-like command line tool to quickly grab info from Wien2k scf files.
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Aug 30, 2022 - Python
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
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Sep 12, 2022 - Python
An old Fortran program for generating carbon nanotube coordinates.
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Oct 31, 2022 - Fortran
Developed a matlab code to compute DFT of given input sequence with DIT-FFT butterfly method.
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Nov 19, 2022 - MATLAB
Find the DFT of a real signal of N samples
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Dec 2, 2022 - Python
Senior thesis for Physics Bachelor's Degree
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Jan 10, 2023 - Python
FireWorks and Atomate Tutorial
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Jan 25, 2023 - Jupyter Notebook
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Apr 11, 2023 - Gnuplot
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