-
. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
-
functional theory (DFT)-based approaches, coupled with effective continuum and/or tight-binding models derived from first-principles calculations. The project is part of a large, multi-institution
Searches related to first principles calculation
Enter an email to receive alerts for first-principles-calculation positions