GitHub-hosted personal website.
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Updated
Jun 29, 2024 - Jupyter Notebook
GitHub-hosted personal website.
Senior thesis for Physics Bachelor's Degree
Computational chemistry template-based input generator
VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
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.
A light-weight sTD-DFT library and runner
A Python module to facilitate high-throughput VASP calculations
Workflow tools for high-throughput QC calculations
ORCA .out, GPAW .txt parser and many more
Plots Mößbauer spectra from parameter files or ORCA output files
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
School Project: Laser game. Detecting and treating infrared signals form the guns to count the score.
A collection of all my personal Quantum Espresso projects
A library for assessing and analyzing exact constraints in density functional theory (DFT) approximations.
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
scripts for simplifiing the usual work with results of VASP calculations
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