About

I am a computational materials scientist working remotely with the Mendoza-Cortés Group at Michigan State University, focusing on the stability of materials and the physics of quantum materials. My expertise lies at the convergence of first-principles electronic-structure theory and lattice dynamics. When standard approximations like semilocal DFT or DFT+U fail to accurately model a system, I apply advanced hybrid functional approximations—such as r2scan-h, PBE0, and B3LYP. To recover the correct physics in heavy or complex magnetic systems, I leverage spin–orbit coupling effects and two-component DFT (2c-DFT) within CRYSTAL23, which enables a fully self-consistent, non-collinear treatment of spinor wavefunctions. We are currently trying to integrate machine-learned interatomic potentials into periodic systems and accelerating materials discovery using the SALSA methodology (GitHub).

Concretely, I work on 2D materials and heterostructures (defects and phonons in 1T-SnSe₂/WSe₂), chiral systems (2D tellurium, helices, and spin textures), and magnetic materials (CrI₃, Janus structures). For the latter, I am building a computational pipeline that feeds TB2J’s exchange tensors into UppASD’s classical Heisenberg Hamiltonian to model spin dynamics. A more complete breakdown is on the research page.

Before MSU I completed an Erasmus Mundus MSc in Theoretical Chemistry and Computational Modelling at the University of Valencia, with research stays at the Zernike Institute (Groningen) and ICMol (València), and a BSc in Nanotechnology at CNyN-UNAM. Day to day I live in CRYSTAL23, Quantum ESPRESSO, VASP, phonopy, Wannier90, TB2J, UppASD, and a fair amount of Python and bash on SLURM.

My longer-form technical notes live in a separate THE GRID ↗. If our interests overlap, please get in touch.

News

• Mar 2025 — New paper in Advanced Materials Interfaces on grain-size effects on carrier phase coherence in halide perovskites (DOI).
• Mar 2024 — Joined the Mendoza-Cortés Group at Michigan State University.