AUSTIN-ELLIS/
austin ~/austin-ellis $ whoami
austin ~/austin-ellis $ cat INCAR
I use first-principles calculations, atomistic simulation, and machine learning to understand how bonding and reactivity shape materials. My projects span superconducting hydrides and electrides under high pressure, defects in 2D materials, and neural networks that predict electronic structure. At Oak Ridge National Laboratory, I’m building automated workflows that use machine-learned interatomic potentials to discover reaction pathways and model their kinetics.
Research and papers: six published, three in progress, one pending
austin ~/austin-ellis $ sacct -X --format=JobID,JobName,Comment,Partition,State,End
| JobID | JobName | Comment | Partition | State | End |
|---|---|---|---|---|---|
| 2023_1 | csun-ms | tmdc-electrides | J. Phys. Chem. Lett. | COMPLETED | 2024 |
| 2023_2 | csun-ms | nakh12 | Adv. Funct. Mater. | COMPLETED | 2025 |
| 2023_3 | csun-ms | superhydrides | J. Am. Chem. Soc. | COMPLETED | 2025 |
| 2023_4 | csun-ms | fe-redox | Proc. Natl. Acad. Sci. | COMPLETED | 2025 |
| 2023_5 | csun-ms | h2-electride | J. Phys. Chem. Lett. | COMPLETED | 2026 |
| 2023_6 | csun-ms | elfnet | J. Mater. Inf. | COMPLETED | 2026 |
| 2023_7 | csun-ms | cs-core-reactivity | in_prep | RUNNING | Unknown |
| 2026_1 | cnms-internship | polymerization | in_prep | RUNNING | Unknown |
| 2026_2 | cnms-internship | mlip-benchmark | in_prep | RUNNING | Unknown |
| 2027 | phd | fall_2027 | PENDING | Unknown |
jobs/elfnet J. Mater. Inf. 2026 · NeurIPS AI4Mat 2025 · APS 2026
A. Ellis, S. Ellis, M. Miao
my roleFirst author. I designed, trained, and tested the network.
A periodic 3D convolutional network maps inexpensive superposed atomic densities to DFT electron localization functions, so bonding and interstitial localization can be screened before a full calculation.
jobs/superhydrides J. Am. Chem. Soc. 2025 · NeurIPS AI4Mat 2025
Y. Sun, A. Ellis, X. Chen, M. Miao
my role2nd of 4 authors. I helped build the training set and ran the template-guided CALYPSO searches and stability screening.
A template-guided machine-learning workflow found 13 new structural prototypes and 31 stable metal superhydrides, 19 of them with predicted Tc above 100 K.
jobs/h2-electride J. Phys. Chem. Lett. 2026
A. Ellis, S. Ellis, A. Pandit, M. Miao
my roleFirst author. I ran the PBE and HSE06 calculations and the analysis of the interstitial states.
As solid hydrogen metallizes under pressure, electrons localize in the interstitial regions between H2 molecules, an electride-like route that sets it apart from other molecular crystals.
jobs/tmdc-electrides J. Phys. Chem. Lett. 2024
Y. Sun, A. Ellis, S. Diaz, W. Li, M. Miao
my role2nd of 5 authors. I analyzed the vacancy states with ELF, charge-density differences, and band structures, and helped with the H-adsorption calculations.
Chalcogen vacancies strengthen the weak electride character of monolayer transition-metal dichalcogenides to the level of known electrides, and the vacancy states help catalyze hydrogen evolution.
jobs/nakh12 Adv. Funct. Mater. 2025
W. Zhao, A. Ellis, D. Duan, H. Wang, Q. Jiang, M. Du, T. Cui, M. Miao
my role2nd of 8 authors. I did the band-structure, density-of-states, crystal-orbital, and ELF analyses.
Interstitial electrons act as chemical templates that assemble H2 units in NaKH12, predicted to superconduct up to 245 K at a moderate 60 GPa.
jobs/fe-redox Proc. Natl. Acad. Sci. 2025
X. Wang, X. Feng, J. Li, Y. Lv, A. Ellis, S. Scott, A. Pandit, D. Khodagholian, R. J. Hemley, M. G. Jackson, F. J. Spera, S. A. T. Redfern, M. Miao
my role5th of 13 authors. I mapped phase stability across Fe–p-block compounds with CALYPSO searches and HSE06 convex hulls, and ran the Bader charge analysis.
Large-scale first-principles calculations show iron turning from electron donor to electron acceptor at core pressures, which changes the elements it can pull into Earth’s core.
slurm-talks.out posters and talks
2026-09 invited talk, NTI group meeting, CNMS 2026-08 talk, ORNL Neutron Scattering Division 2026-08 poster, CNMS User Meeting 2026-07 poster, ORNL NEAT initiative 2026-05 M.S. thesis defense, CSUN 2026-03 talk, APS Global Physics Summit 2026-01 2 posters, Gordon Research Conf. 2025-12 2 posters, NeurIPS AI4Mat 2025 Sigma Xi talk; CSUN seminar
Fun visuals from some projects
2D and under pressure
austin ~/austin-ellis $ VESTA structures/electrides/MoS2_vacancy/ELFCAR_441 &
scf 1.00000000000000 12.589023 -0.000000 0.000000 -6.294512 10.902414 0.000000 0.000000 0.000000 24.942065 Mo S 16 31 Direct 0.084274 0.167635 0.500859 0.086214 0.418107 0.499328 0.084274 0.666639 0.500859 0.083333 0.916667 0.501453 0.333361 0.167635 0.500859 0.336095 0.422190 0.497662 0.336095 0.663905 0.497662 0.333361 0.915726 0.500859 0.582838 0.166419 0.500406 0.581893 0.418107 0.499328 0.577810 0.663905 0.497662 0.581893 0.913786 0.499328 … 35 more positions 108 108 200 (2,332,800 values follow) # VESTA 3.5.8 scene mos2_vacancy.vesta # isosurface ELF = 0.60 # sections ELF 0 → 1, B-G-R # region hexagonal flake, 6 Å apothem, # centred on the vacancy
C2c12_300GPa_PBE_fatband 1.00000000000000 4.939000 0.000000 0.000000 0.000000 2.811000 0.000000 -3.282370 0.000000 2.521383 H 24 Direct 0.226000 0.067200 0.246400 0.726000 0.567200 0.246400 0.774000 0.067200 0.253600 0.274000 0.567200 0.253600 0.774000 0.932800 0.753600 0.274000 0.432800 0.753600 0.226000 0.932800 0.746400 0.726000 0.432800 0.746400 0.344300 0.195800 0.222700 0.844300 0.695800 0.222700 0.655700 0.195800 0.277300 0.155700 0.695800 0.277300 … 12 more positions 64 36 56 (129,024 values follow) # VESTA 3.5.8 scene h2_c2c_b15.vesta # field band 15 at Γ, scaled to its cell mean # isosurface ρ = 2⟨ρ⟩ # sections 0 → 3⟨ρ⟩, B-G-R # region 2 × 3 × 2 of (a+c, b, c)
scf 1.00000000000000 4.796022 0.000000 0.000000 0.000000 4.679341 0.000000 0.000000 0.000000 2.693860 H 48 Direct 0.998954 0.269437 0.317259 0.998954 0.769437 0.817259 0.001046 0.730563 0.317259 0.001046 0.230563 0.817259 0.501046 0.269437 0.317259 0.501046 0.769437 0.817259 0.498954 0.730563 0.317259 0.498954 0.230563 0.817259 0.016047 0.371559 0.948133 0.016047 0.871559 0.448133 0.983953 0.628441 0.948133 0.983953 0.128441 0.448133 … 36 more positions 100 96 56 (537,600 values follow) # VESTA 3.5.8 scene h2_ama2_b25.vesta # field band 25 at R, scaled to its cell mean # isosurface ρ = 2⟨ρ⟩ # sections 0 → 3⟨ρ⟩, B-G-R # region 1 × 1 × 2 cells
P63m_325GPa_PBE_A_parchg 1.00000000000000 3.220273 0.000001 -0.000011 -1.610136 2.788838 0.000002 -0.000008 -0.000003 2.523312 H 16 Direct 0.080285 0.398827 0.249964 0.681460 0.080286 0.749999 0.601172 0.681459 0.250034 0.919715 0.601173 0.750036 0.318540 0.919714 0.250001 0.398828 0.318541 0.749966 0.195092 0.253717 0.250030 0.941376 0.195091 0.750013 0.746283 0.941375 0.249983 0.804908 0.746283 0.749970 0.058624 0.804909 0.249987 0.253717 0.058625 0.750017 … 4 more positions 48 48 32 (73,728 values follow) # VESTA 3.5.8 scene h2_p63m_b9.vesta # field band 9 at A, scaled to its cell mean # isosurface ρ = 2⟨ρ⟩ # sections 0 → 3⟨ρ⟩, B-G-R # region 2 × 2 × 3 cells
P63m_325GPa_PBE_A_parchg 1.00000000000000 3.220273 0.000001 -0.000011 -1.610136 2.788838 0.000002 -0.000008 -0.000003 2.523312 H 16 Direct 0.080285 0.398827 0.249964 0.681460 0.080286 0.749999 0.601172 0.681459 0.250034 0.919715 0.601173 0.750036 0.318540 0.919714 0.250001 0.398828 0.318541 0.749966 0.195092 0.253717 0.250030 0.941376 0.195091 0.750013 0.746283 0.941375 0.249983 0.804908 0.746283 0.749970 0.058624 0.804909 0.249987 0.253717 0.058625 0.750017 … 4 more positions 48 48 32 (73,728 values follow) # VESTA 3.5.8 scene h2_p63m_b11.vesta # field band 11 at A, scaled to its cell mean # isosurface ρ = 1.5⟨ρ⟩ # sections 0 → 3⟨ρ⟩, B-G-R # region 2 × 2 × 3 cells
A MoS2 monolayer with one sulfur removed at the center of the flake. Every S carries a lone-pair ELF basin; at the vacancy a smaller basin with no atom inside sits where the sulfur was: the electride-like vacancy state.
C2/c-12 solid hydrogen, band 15 at Γ (Fig. 3a of the paper). The lowest conduction state runs in continuous channels between the H2 molecules: electrons moving into the interstitial space as the gap closes.
Ama2 hydrogen at 425 GPa, band 25 at R (Fig. 3b). Compression pushes this state out of the H–H bonds and into the interstitial space between the molecular layers.
P63/m hydrogen, band 9 at A (Fig. 3c): interstitial maxima stacked in columns along c, between the H2 molecules.
P63/m hydrogen, band 11 at A (Fig. 3d): the next state up also gathers in the interstitial pockets instead of on the H–H bonds.
Chemical templates for superhydrides
austin ~/austin-ellis $ VESTA structures/superhydrides/NaKH12_60GPa/ELFCAR &
scf 1.00000000000000 6.083404 0.000000 0.000000 0.000000 6.083404 0.000000 0.000000 0.000000 6.083404 H K Na 48 4 4 Direct 0.429349 0.750000 0.750000 0.250000 0.250000 0.929349 0.070651 0.250000 0.750000 0.250000 0.750000 0.570651 0.250000 0.929349 0.750000 0.250000 0.250000 0.570651 0.250000 0.070651 0.750000 0.250000 0.750000 0.929349 0.070651 0.750000 0.750000 0.250000 0.570651 0.750000 0.429349 0.250000 0.750000 0.250000 0.429349 0.750000 … 44 more positions 54 54 54 (157,464 values follow) # VESTA 3.5.8 scene nakh12_60GPa.vesta # isosurface ELF = 0.75 # sections ELF 0 → 1, B-G-R # region 1 × 1 × 1 cell # radii Na 1.25 Å, K 1.50 Å
scf 1.00000000000000 6.082837 0.000000 0.000000 0.000000 6.082837 0.000000 0.000000 0.000000 6.082837 K Na 4 4 Direct 0.500000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.000000 0.500000 0.000000 0.500000 0.000000 0.000000 0.000000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 0.500000 0.500000 0.000000 54 54 54 (157,464 values follow) # VESTA 3.5.8 scene nak_sublattice.vesta # isosurface ELF = 0.55 # sections ELF 0 → 1, B-G-R # region 1 × 1 × 1 cell # radii Na 1.25 Å, K 1.50 Å
Pa10H84_I4m_200GPa 1.00000000000000 7.3252971927448902 -0.0000000002934098 0.0000000000000000 0.0000000002934098 7.3252971927448893 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 4.6482720658846830 H U 84 10 Direct 0.6043816623181978 0.5527704859944376 0.1315448655588674 0.3956183376818020 0.4472294830055636 0.8684551714411322 0.3956183376818020 0.4472294830055636 0.1315448655588674 0.6043816623181978 0.5527704859944376 0.8684551714411322 0.4472294830055636 0.6043816623181978 0.1315448655588674 0.5527704859944376 0.3956183376818020 0.8684551714411322 0.5527704859944376 0.3956183376818020 0.1315448655588674 0.4472294830055636 0.6043816623181978 0.8684551714411322 0.1043816623181980 0.0527704459944340 0.6315448785588649 0.8956183066818032 0.9472294830055634 0.3684551464411336 0.8956183066818032 0.9472294830055634 0.6315448785588649 0.1043816623181980 0.0527704459944340 0.3684551464411336 … 82 more positions # VESTA 3.5.8 scene u10h84_structure.vesta # model ball-and-stick # bonds H–H ≤ 1.35 Å # region 1 × 1 × 2 cells
scf 1.00000000000000 7.487900 0.000000 0.000000 0.000000 7.487900 0.000000 0.000000 0.000000 4.680100 U 10 Direct 0.400540 0.200430 0.000000 0.900540 0.700430 0.500000 0.799570 0.400540 0.000000 0.299570 0.900540 0.500000 0.599460 0.799570 0.000000 0.099460 0.299570 0.500000 0.200430 0.599460 0.000000 0.700430 0.099460 0.500000 0.000000 0.000000 0.000000 0.500000 0.500000 0.500000 60 60 40 (144,000 values follow) # VESTA 3.5.8 scene u10_template.vesta # isosurface ELF = 0.50 # sections ELF 0 → 1, B-G-R # region 1 × 1 × 2 cells
NaKH12 at 60 GPa. Yellow ELF isosurfaces wrap each H2 unit; six of them sit on the faces of every small Na4K4 cube, bonds pointing at its center.
The same cell with the hydrogen taken out. An interstitial ELF basin sits at the center of each small Na4K4 cube: the site the six H2 units gather around in NaKH12.
U10H84 (I4/m, 200 GPa), one of the superhydrides from the template-guided search, with its hydrogen cage network.
The bare U10 metal lattice, step one of the two-step search. At ELF 0.50 the isosurface shows the interstitial basins between the U atoms as well as the shell around each atom. Same view and scale as U10H84.
Attended my first CNMS User Meeting at Oak Ridge and presented a poster on my internship work.
Started a research internship at Oak Ridge National Laboratory’s Center for Nanophase Materials Sciences.
Defended my M.S. thesis, From New Chemistry to New Materials: Computational and Data-Driven Discovery, at CSU Northridge.
Talk at the APS Global Physics Summit in Denver on predicting electron localization functions with a 3D CNN, supported by a DCOMP travel award.
Led the semester’s first Chemistry and Biochemistry Journal Club meeting, on Metallic Oxides and the Overlooked Role of Bandwidth.
Two posters at the Gordon Research Conference on Multifunctional Materials and Structures, Ventura.
NeurIPS AI4Mat 2025, San Diego: two posters and a travel grant.
CSUN Newsroom featured our work on the pressure-driven redox reversal of iron in Earth’s core.
About: the structure to continue from
I’m preparing to apply to a Ph.D. program. I’m broadly interested in quantum and energy-relevant materials, condensed-phase chemical systems, and structure–property relationships across inorganic and materials chemistry.