Open Source Projects

Accelerates SCF convergence in molecular dynamics by extrapolating density matrices on the Grassmann manifold.

Computes the Density of States for aperiodic and incommensurate systems using efficient semiclassical approximations.

A flexible, hackable, pure-Julia toolkit for plane-wave density-functional theory (DFT), designed for interdisciplinary research.

An LLM-powered assistant for planning and executing electronic-structure simulations on HPC, featuring RAG-based reliability and PyBigDFT integration.

Generates moiré-scale continuous models for twisted bilayer graphene from first-principles, using DFTK.jl as a backbone (not public yet).