Thrust II - Modeling and Computation

Thrust II focuses on microscopic and mutliscale modeling and computation. For microscopic, first-principles calculations will be made for pristine and defected layered materials plus artificial heterostructures under the influence of strain and external fields. The defects will include vacancies, intercalated ions, adsorbed atoms, and molecules. New layered-materials with desired functionalities will be predicted for photocatalysis of water-splitting. For multiscale, however, first-principle calculations will be used to understand the structure and properties of defects in the layered transition metal dichalcogenides, but also to bridge to the modeling of devices. In particular, it is proposed to develop multi-scale models with first-principle input (Thrust I) for structural defects (dislocations, grain boundaries), interfaces, and their properties (mechanical, electronic, and coupled mechanical/electronic).



Arun Bansil, Forum A Leader
Northeastern University, Department of Physics

  • Theoretical condensed matter physics

Xifan Wu, Senior Investigator
Temple University, Department of Physics

  • Applications and algorithms of first-principles computational methods

Jianwei Sun, Senior Investigator
Temple University, Department of Physics

  • Electronic structure theory
  • Quantum chemistry
  • Condensed matter physics
  • Materials science & surface science

Research Summary



David Srolovitz, Thrust  Leader
University of Pennsylvania, Department of Materials Science and Engineering

  • Computational and theoretical materials science
  • Defects, growth, evolution and deformation of materials

Michael Klein, Senior Investigator
Temple University, Department of Chemistry and Physics

  • Applications of principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations
  • Quantum mechanical and statistical thermodynamic modeling of molecular phenomena with computer simulations

Research Summary