![]() ![]() Comparison of Lennard-Jones and Buckingham Potentials. ![]() Understanding the Lennard-Jones (LJ) Potential and its Parameters.Model Van der Waals interaction potentials between neutral atoms and molecules: The Lennard-Jones potential, Other Van der Waals Interactions: the Buckingham Potential, the Stockmayer Potential Understanding and applying basic concepts and tools of Hartree-Fock Theory and Density Functional Theory and deriving various molecular properties ensuing from electronic structure calculations involving Quantum Mechanics and Quantum StatisticsĪpplying computational materials science methodologies to design and discover new materials with tailored properties and functionalities using Python codes, Biovia Materials Studio Understanding and applying concepts of Molecular Dynamics, Monte Carlo Methods in Molecular Dynamics deriving and evaluating thermodynamic properties of materials ensuing from Classical Statistical Mechanics using Python codes Getting an idea of the issues and challenges involved in calculations of atomic, molecular and bulk properties of materials and how to approach their resolution using open source classical and quantum mechanical tools Understanding basic definitions, concepts used in Materials Science in general and in Computational Materials Science in particular
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