A tool for calculating topological invariants.

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

Database server written from scratch

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

many-body perturbation theory without empty states

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

Training an artificial neural network using back-propagation on MNIST dataset

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

Electronic transport of devices with random defects and inelastic scattering.

✅A minimal Node.js, Express.js, and SQLite backend with JWT authentication, serving a Todo app frontend. A first-principles demo of core full-stack development concepts!

This code computes the nonradiative recombination at defect centers from first-principles

PhOnonS ITeratIVE VIBRATIONS - for vibrational and electron-phonon coupling analysis via first-principles.

General assortment of useful tutorials for first-principles calculations

ASE interface for Quantum Espresso

Zero Field Splitting Code Repository

This code is built from the original NanoGW code written by M. Tiago. New experimental features (such as interpolative separable density fitting method) are added to accelerate calculations.

Collection of selected cryptographic algorithms implemented in Rust 🦀.

Know about First Principles Thinking

First principles photoluminescence code repository