Daniel Castillo Castro

Computational research in DFT, LAMMPS and molecular dynamics of 2D materials and heterostructures.

Quantum computing applied to molecular chemistry. Quantum simulations for molecular systems (QuDIT, PUC Chile).

Simulation of thermal/Gibbs states with quantum circuits. Preparation of state ρ_β = e^−βH/Z.

CoastSat applied to Chilean coastlines: Landsat/Sentinel-2 + Google Earth Engine for shoreline tracking.

Solving PDEs with finite elements on 3D geometries defined by STL files.

LAMMPS tutorial presented at LAMMPS Workshop. Practical guide for molecular dynamics simulation.

Computational Simulation

Molecular dynamics with LAMMPS, DFT with GPAW/Quantum ESPRESSO/ORCA, multiscale modeling of 2D materials.

Machine Learning

Machine-learning interatomic potentials (MLIP, Behler-Parrinello), active learning, AMP.

Quantum Computing

VQE, compact ansätze, Gibbs states, quantum chemistry in Qiskit.

Bibliometric Analysis

R-based system for scientific literature analysis with OpenAlex, Semantic Scholar, CrossRef.