How the calculations work

Every project on this site passes through the same six stages. The software changes; the logic does not.

For experimental collaborators: I can take a proposed material, defect, or heterostructure and return band structures, formation energies, magnetic moments and anisotropies, spin-Hamiltonian parameters, optical transitions, or transport-relevant quantities, with the boundary conditions and approximations stated. Ask for a prediction before you grow the sample.

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Physical questionDoes this defect sense strain? Which substrate keeps plumbene gapped? Where does the proton sit?

Atomic modelSupercell with the defect, dopant, strain, substrate, or heterostructure boundary conditions made explicit.

Quantum-mechanical calculationDensity functional theory (spin-polarised, spin–orbit coupled, hybrid functionals where the gap demands it); KKR Green's functions for surfaces; MD for transport.

Electronic structureBands, densities of states, spin and charge densities, Berry curvature, defect levels.

ObservableZero-field splitting, hyperfine tensor, magnetic moment and anisotropy, formation energy, band offset, orbital moment, thermal conductivity.

Experimental predictionThe ODMR line, the ARPES gap, the NMR site, the magneto-optical response that would confirm or refute it.

Capabilities

Electronic structure

Plane-wave and all-electron DFT; hybrid functionals; band alignment; charge partitioning across interfaces.

Spin and magnetism

Spin-polarised and non-collinear calculations, spin–orbit coupling, magnetic anisotropy energies, exchange interactions, finite-temperature Monte Carlo, orbital moments.

Defects

Formation energies and charge-transition levels, charge compensation, dopant series scans, vacancy relaxation, isotope substitution.

Quantum-sensing observables

Zero-field-splitting tensors, spin–strain and Stark coefficients, hyperfine and nuclear-quadrupole tensors, effective spin Hamiltonians, ODMR line prediction.

Optical and excited states

Frontier-level engineering, TD-DFT transitions, phosphorescence and halogen-bonding effects, exciton and polaron-pair energetics at interfaces.

Transport and dynamics

Ab initio and classical molecular dynamics, lattice thermal conductivity, proton-site energetics and migration barriers, first-principles thermodynamics.

High-performance computing

Leadership-class allocations: 18,000 Frontier node-hours (OLCF, 2026), 4,000 Polaris node-hours (ALCF, 2026–27), 400,000 service units on Purdue Anvil (NSF ACCESS MAT260089, 2026–27). Departmental HPC established and administered by Daniel Hashemi.

Workflow and reproducibility

Scripted Python workflows, MPI toolchains, CPU/GPU pipelines, and a Zenodo data archive for every 2026 manuscript.

Software (where it matters)

VASP, Quantum ESPRESSO, WIEN2k, Python; departmental installs of Geant4, COMSOL, PLUTO, MATLAB maintained for other groups.

Departmental computing

This program established and maintains the department's high-performance computing capability and administers the AOCC/AOCL/OpenMPI toolchains. That system supports particle-physics simulation, astrophysical magnetohydrodynamics, multiphysics instruction, and computational nanoengineering across several faculty groups, in addition to the materials work described here. Locally hosted tools, including FringeLab and visualisation utilities for student research, run on the same infrastructure.