Professor Richard James

CSENG Aerospace Eng & Mechanic
College of Science & Engineering
Twin Cities
Project Title: 
Mathematical Design of Materials

The focus of this research is the search for singular materials, i.e., materials which at particular compositions, with special, nongeneric relations among material constants, exhibit extraordinary behavior. In particular they develop rigorous, mathematically based computational methods for the following purposes:

  • To discover singular materials whose special behavior occurs at special compositions
  • To guide discovery of new concepts for exceptionally fast switching of phases
  • To discover flexible oxide ceramics with multimillion cycle repeatability
  • To investigate the light-induced phase transformation in hard materials
  • To discover the fundamental origins of hysteresis in magnetism

Research in 2023 will initiate simulations in Non-Adiabatic Quantum Mechanics (classic MD for the nuclei, fully dynamic QM for the electrons). This follows the group's recent discovery the Non-Adiabatic Quantum Mechanics has a symmetry reduction similar to Objective Moleciular Dynamics (classic MD for the nuclei on an energy surface given by equilibrium QM, such as that given by DFT). Despite the reduction, it is expected to be a challenging numerical problem.

Project Investigators

Georgios Grekas
Professor Richard James
Ankit Kumar
Huan Liu
Gunjan Pahlani
Ashutosh Pandey
Ananya Renuka Balakrishna
Shivam Sharma
Vinitendra Singh
Anjanroop Singh
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