Foundational Theory and Simulation Techniques
  • Atomistic to microscale modeling
  • Machine learning and high-throughput techniques     
  • Quantum computing for materials science
  • Symmetry, structure-property relations
Materials Characterization and Optimization
  • Electrical, thermal, and ionic transport
  • Dielectric and optical response of materials
  • Glasses and amorphous structures
  • Defect modeling and radiation damage/hardness
Advanced Materials and Device Design
  • Nanostructures and heterostructures for next-gen devices
  • Surfaces and interfaces engineering
  • Novel hybrid architectures
  • Far-from-equilibrium, nonlinear response, and complexity
Development and Integration
  • Predictive modeling for material and device innovation
  • Code development for advanced simulation capabilities
  • Integration with experimental and fabrication processes

Electronic Band Structure Computations of Oxide Semiconductors using the AFLOW Computational Infrastructure

CdO and ZnO graphs

Computational Design of WBG Superlattices and Quantum Well Structures

Illustration images and result graphs

An All-Epitaxial Nitride Heterostructure with Concurrent Quantum Hall Effect and Superconductivity

Three result graphs

Nano-Porous Organosilicate Low K Dielectric Model from Reaxff MD

Simulation image

Oxygen Plasma Etching of Low-k Dielectrics from AIMD Simulations

Two simulation images

Defect Modeling in p-Type Oxide Semiconductors (Sb doped ZnO)

Simulation images