MLL760
| MLL760 | |
|---|---|
| Materials Simulation Methods using High performance Computing | |
| Credits | 3 |
| Structure | 2-0-2 |
| Pre-requisites | UG students: MLL213 or MLL212 |
| Overlaps | |
MLL760 : Materials Simulation Methods using High performance Computing
[edit]Overview of length and time scales in materials modeling and high performance computing in materials. Molecular simulation methods: Interatomic potentials: potential energy surface, Molecular Dynamic (MD) basics and algorithm. Enhanced sampling methods. Free energy landscapes of materials, collective coordinates, phase diagrams, Replica Exchange Molecular Dynamics, Umbrella Sampling, metadynamics, Thermodynamic Integration, An overview of Mesoscale methods: Brownian Dynamics, Dissipative Particle Dynamics. High performance computing (HPC) in materials simulations: Introduction to HPC architecture and organization: memory hierarchy, shared and distributed memory architectures, multiprocessor architecture, Accelerators (GPU), Performance prediction and evaluation, running simulations in HPC environment, cluster level load balancing, Parallelization in popular software like LAMMPS and GROMACS: domain/spatial decomposition, distribution of nonbonded interaction, dynamic load balancing, multiprocessor communication. Hands-on lab: Application in different materials systems: conformational transitions in polymers, Simulations of nanomaterials, biomaterials, modeling and simulation of colloidal dispersion, melting of metal cluster. (Basic knowledge of Linux will be useful MLN710 Research Seminar 1 Credit (0–0–2) Each student will be given a topic related to his M.Tech project work in his chosen stream area and asked to do literature study and give a research seminar. MLV705 Special Topics in Materials 1 Credit (1–0–0) Courses of Study 2024-2025 Materials Science and Engineering 265The contents of this course will be decided by the coordinator in consultation with the experts of the various materials areas or streams (example: electronic materials, nano materials, bio materials etc.). MLV700 Special Lectures in polymers 1 Credit (1-0-0) There will only be special lectures followed by a final assignment or quiz.