First-principles calculations
Phonons in δ-AlOOH
Raman and infrared spectra of δ-AlOOH show anomalies from hydrogen-bond disorder at much lower pressures than static harmonic theory predicts. Deep-potential molecular dynamics and phonon quasiparticle analysis at 300 K explain them as finite-temperature dynamics of the disordering hydrogen bonds.
My contribution: the harmonic SCAN-DFT phonon benchmark that validates the deep potential and supplies the phonon eigenvectors
Automated across pressures as a Snakemake workflow running VASP and Phonopy (SCAN, PAW, 520 eV, 2×2×4 supercells)
Paper: arXiv:2606.14590
Harmonic phonon dispersion and vibrational density of states (VDoS) for δ-AlOOH from SCAN-DFT and SCAN-DP at (a) 0 GPa and (b) 90 GPa.
Monte Carlo geometry optimization of clusters
As an undergraduate at The Cooper Union with Prof. Robert Q. Topper, I worked on finding the lowest-energy structures of atomic and molecular clusters with simulated annealing Monte Carlo.
TransRot optimizes cluster geometries through purely translational and rotational moves
Mag-walking helps molecules reorient and escape high-energy local minima; sawtooth annealing samples both molten and crystalline structures
Code: TransRot · Paper: ACS Symposium Series