a program designed to develop an exchange-correlation (XC) functional in Density Functional Theory (DFT) by assisting in the determination of parameters in the XC functional.

scripts for simplifiing the usual work with results of VASP calculations

Workflow tools for high-throughput QC calculations

Calculate molecular descriptors to generate dataset

Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export

Friendly Plot Phonon with Phonopy

Python tool to convert 2D structures drawn in ChemDraw or similar programs saved as *.mol files into 3D Gaussian input files with realistic bond lengths and geometries//Converte strutture molecolari 2D disegnate in ChemDraw o programmi simili e salvate come file *.mol in file di input 3D per Gaussian, con lunghezze di legame e geometrie realistiche

Find the DFT of a real signal of N samples

DFT计算杂谈代码库

Senior thesis for Physics Bachelor's Degree

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Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.

Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.

Harris Corner Detection and DFT Analysis - Image Processing Project

Compute RIXS and XAS spectra from orbitally-resolved density of states

Plots Mößbauer spectra from parameter files or ORCA output files

Lightweight library to easily launch ab initio calculations with Quantum Espresso.

A path constrained mode following saddle point search algorithm

Render Gaussian cube files using Blender and Python