PhD computational materials scientist (Emory University, 2026). I model surfaces and interfaces from first principles — and I build and maintain the codes that do it.
Contact · lfmartg@outlook.com · LinkedIn · Austin, TX
Surfaces and adsorption from DFT. Slab models in VASP with self-consistent noncollinear spin-orbit coupling, adsorption free energies benchmarked against hydrogen-evolution activity descriptors, and bonding decomposition with pCOHP.
Machine-learned interatomic potentials. Zero-shot MACE-MP-0 benchmarking on NbP-H with reference-invariant energy curves, force-resolved validation, calculation provenance, and reproducible CPU inference. The benchmark captures the overall energy trend (Pearson r = 0.9445) while exposing a 0.8057 eV/Å H vertical-force MAE that aggregate force metrics obscure.
From DFT to a model you can reason about. Maximally localized Wannier functions with disentanglement, tight-binding Hamiltonians validated back against the DFT bands, surface projected spectral functions, and kernel-polynomial methods.
Topological matter meeting chemistry. Weyl semimetals, Fermi arcs, Su-Schrieffer-Heeger chains — and what their surface states do to a chemisorbed molecule.
Theory against experiment. Vibronic Fano-resonance models reconciled with transient-IR spectra of catalyst-functionalized quantum dots, with the Lian group at Emory and the Kubiak group at UC San Diego.
| Repository | What it is |
|---|---|
| nbp-mace | Reproducible zero-shot MACE-MP-0 benchmark for H on NbP: DFT-relative energy curves, H-resolved force errors, provenance, tests and measured CPU timing |
| Electronic_Structure | End-to-end VASP and Quantum ESPRESSO workflows: relaxation, SCF/NSCF, bands and DOS, Wannier90 — across SOC and non-SOC regimes |
| Quantum_Dots | Julia. Electronic wavefunctions and adsorbate-quantum-dot electronic couplings; Fano lineshapes for infrared spectra |
| Codes | Tight-binding, kernel-polynomial and post-processing utilities in Python, Julia, MATLAB and Mathematica |
| Tutorials | Teaching material, from programming fundamentals through theory |
I built and maintained my group's VASP, Quantum ESPRESSO and Wannier90 installations from source — Intel and GNU toolchains, Open MPI, Intel MKL with ScaLAPACK and BLACS, FFTW, the VASP-Wannier90 interface, and a GPU build I validated myself.
Before the PhD I was a nanotechnology undergraduate at UNAM, where I ran a JEOL JIB-4500 SEM-FIB (secondary-electron and backscattered imaging, gallium-ion milling and beam-induced deposition) and TEM with bright field, dark field, Z-contrast and selected-area electron diffraction.
J. Phys. Chem. Lett. 17, 1760 (2026) — Martinez-Gomez, L.; Ribeiro, R. F. Topological advantage for adsorbate chemisorption on conjugated chains
arXiv:2606.16994 (2026), under review — Martinez-Gomez, L.; Ribeiro, R. F. Hydrogen chemisorption and current-induced spin polarization on NbP
arXiv:2410.11793 (2024), under review — Martinez-Gomez, L.; Gebre, S. T.; Lian, T.; Ribeiro, R. F. Theory of vibronic adsorbate-surface Fano resonances
J. Am. Chem. Soc. 147, 10966 (2025) — Gebre, S. T.; Miller, C. R.; Martinez-Gomez, L.; Kubiak, C. P.; Ribeiro, R. F.; Lian, T. Fano resonance in CO2 reduction catalyst functionalized quantum dots
J. Chem. Phys. 163, 084713 (2025) — Gebre, S. T.; Martinez-Gomez, L.; He, S.; Yang, Z.; Cattaneo, M.; Ribeiro, R. F.; Lian, T. Shell-thickness dependent Fano resonance in molecular catalyst functionalized CdSe/ZnS core/shell QDs