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. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
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with near-DFT fidelity. Perform MD simulations to quantify thermal transport across interfaces and evaluate phonon coupling/phonon scattering mechanisms. Derive design rules relating synthesis to thermal
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ML surrogate models for electronic structure and electrostatic potential in 2D materials Perform large-scale materials simulations (e.g., DFT, tight-binding, continuum models) to generate training and
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