A Multiscale Atomistic Method for Long-Range Electrical Interactions with Application to Multiphysics Calculations in Functional Materials
Abstract
We develop a robust and scalable strongly-coupled multiscale atomistic method with electric fieldmatter interactions that can scale to multimillions of atoms. Mathematically, we need to obtain efficient and accurate numerical methods to compute forces and energies in large discrete systems where the particle interactions involve a combination of nonlinearity and long-range. This is the mathematical idealization of a crystalline system that is close to periodic in much of the domain, but is defected in certain regions. The defects have an important role in functional materials, and we are working to understand the structure and response of defects starting from physics-based models.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jun 25, 2021
- Source ID
- W911NF1210156
Entities
People
- Kaushik Dayal
Organizations
- Army Contracting Command
- Carnegie Mellon University
- United States Army