COMPUTATIONAL MATERIALS SCIENTIST · POSTDOC @ LOS ALAMOS · T-1
Charge-aware ML potentials, DFT, and HPC automation for electrified interfaces. The same multi-scale, ML-bridged signature ran through liquid-crystal actuator FEM + MD at IIT Madras and DEM-ANN-FEM for fusion pebble beds at KIT.
LANL T-1 · IIT Madras (PhD · Best Thesis) · KIT · 26 publications
01 — RESEARCH
Three thrusts. Same multi-scale, ML-bridged signature in each.
visualization forthcoming
01 · Postdoc, LANL T-1 · 2024–present
Charge-aware ML potentials and ESM-RISM DFT at LANL T-1 — closing the gap between atomic simulation and electrochemical voltage.
02 · Ph.D., IIT Madras · 2017–2024
Custom FORTRAN FEM + LAMMPS MD for light-responsive liquid-crystal actuators — 13 publications, Best PhD Thesis Award, adopted by groups in three countries.
03 · Pre-doctoral, KIT · 2017 (DAAD-WISE Fellow)
DEM–ANN–FEM hierarchical thermal modeling for fusion breeder pebble beds — 34% ETC spatial variation found in first full-unit simulation of ~12 million particles.
02 — FRAMEWORKS
Both are private LANL infrastructure underpinning current electrochemistry projects.
Stage 3 — Model
Every charge-aware ML potential predicts a flat electrochemical potential across the electrode-electrolyte interface — an artifact of a single shared chemical potential. HIPPIE-NN doesn't. My HIPPYNN fork adds Soft-FQEq: per-fragment augmented-Lagrangian charge equilibration so the electric double layer emerges from training. Forces by autograd via Uzawa unroll. ~50,000× faster than DFT-MD.
Stage 2 — Ground Truth
Daily friction in computational electrochemistry is in the plumbing: months of manual HPC setup, monitoring, and recovery. I built a Quantum ESPRESSO automation suite that compresses full OER campaigns to 2–3 weeks of unattended compute. It also adds operando XAS under ESM-RISM — the first such implementation in QE. Every LANL electrochemistry project ran on this toolkit.
And one more — electrode-electrolyte interface-builder for MLIP training →
03 — PUBLICATIONS
Six highest-impact + most current.
A. Ghafari†, A.R. Peeketi†, T. Yadav†, et al.
Nature Catalysis, 2026 · co-first-author
Overturned the prevailing oxyl OER mechanism on beta-NiOOH; showed pseudocapacitive hydroxyl charge storage drives OER via water nucleophilic attack, validated against three independent operando spectroscopy techniques.
A.R. Peeketi, L. Rekhi, et al.
Electronic Structure, 2026 · first-author
Resolved the origin of metallic conductivity in Pt3O4 via 12-level DFT benchmarking; Pt-O covalency persists across all functional/U/SOC settings, overturning the charge-disproportionation hypothesis.
A.R. Peeketi, N. Swaminathan, R.K. Annabattula
Journal of Applied Physics, 2021 · first-author
First unified photo-chemo/thermo-mechanical FEM platform for LCN actuators; validated across 3 chromophore types; platform underpins 13+ publications across 4 international groups.
K. Mehta†, A.R. Peeketi†, L. Liu†, et al.
Applied Physics Reviews, 2020 · co-first-author
Review of LCN modeling and applications; Applied Physics Reviews, IF ~13.
A.R. Peeketi, R.K. Desu, et al.
Computational Particle Mechanics, 2019 · first-author
First spatially resolved thermal simulation of a complete fusion breeder unit (~12 million particles); DEM-ANN-FEM hierarchical coupling revealed 34% ETC spatial variation, proving uniform-ETC assumptions inadequate.
A.R. Peeketi, E. Joseph, et al.
The Journal of Chemical Physics, 2024 · first-author
First all-atom MD study of photo-isomerization in LCPs at realistic 8 mol% azo loading; disproved static-geometry hypothesis — dynamic trans-cis-trans cycling is required for 15.7% density reduction.
04 — OPEN SOURCE
Available on GitHub, MIT-licensed where applicable.
Light-responsive liquid-crystal polymers couple photochemistry, thermal transport, and large-deformation mechanics — no off-the-shelf FEM solver handles all three at once. I wrote a Fortran/Abaqus UTEMP/UFIELD platform (~2,200 lines, 15 subroutines) with a solver-within-solver architecture. Backbone for 13 publications, adopted by collaborators across three countries from documentation alone.
Photo-induced density changes in azobenzene-doped polymers were attributed to static geometric mismatch between trans and cis isomers. I built an all-atom LAMMPS framework — 7,278 atoms, PCFF force field, probabilistic dihedral switching — and showed dynamic trans-cis-trans cycling, not static geometry, drives the 15.7% density reduction. Static isomerization produces none. J. Chem. Phys. (2024).
Fusion breeder pebble-bed thermal conductivity was modeled with assumed-uniform packings. The thermal-resistor-network DEM platform I built at KIT maps real particle configurations to conductance matrices via Batchelor-O'Brien contact and Smoluchowski rarefied-gas conduction. Validated across 8+ ceramics from 25–800°C — widest material coverage in the granular-bed ETC literature.
05 — ABOUT
I am a postdoctoral researcher in T-1 (Physics and Chemistry of Materials) at Los Alamos National Laboratory. My work there produced two production frameworks — HIPPIE-NN, a charge-aware ML potential that captures the electric double layer at electrochemical interfaces, and a QE automation engine that turns months of manual ESM-RISM setup into reproducible HPC campaigns — along with first-author DFT papers on catalyst mechanism and electronic structure, including the computational lead role on a Nature Catalysis manuscript (under review).
Before LANL, I completed my PhD at IIT Madras, building Fortran/Abaqus FEM and LAMMPS MD frameworks for light- and heat-responsive liquid-crystal actuators — work that produced 13 publications, a Best PhD Thesis Award, and simulation tools adopted by collaborators across three countries.
At KIT (Karlsruhe, Germany), I built DEM–ANN–FEM models for fusion breeder pebble-bed thermal transport — the multiscale bridging pattern that has recurred at every stage of my research since.
Pattern: new domain → deep physics → reusable infrastructure → validated science.