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Title: GitHub - MaterSim/AtomisticSimulation: MEGR7090 course in Atomistic Simulation in Materials Modeling

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Description: MEGR7090 course in Atomistic Simulation in Materials Modeling - MaterSim/AtomisticSimulation

Open Graph Description: MEGR7090 course in Atomistic Simulation in Materials Modeling - MaterSim/AtomisticSimulation

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Syllabushttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/syllabus.md
Lecture 1: MD Simulation under the NVE ensemblehttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_01.md
Lecture 2: Thermostat under the NVT ensemblehttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_02.md
Lecture 3: Barostat under the NPT ensemblehttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_03.md
Lecture 4: Realistic MD simulation with LAMMPShttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_04.md
Lecture 5: MD Analysis I: Structural Characterizationhttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_05.md
Lecture 6: MD Analysis II: Transport Processeshttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_06.md
Lecture 7: Representation of Local Atomic Environmenthttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_07.md
Lecture 8: Enhanced Sampling with Metadynamicshttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_08.md
Lecture 9: Introduction to Density Functional Theoryhttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_09.md
Lecture 10: DFT Simulation of a Hydrogen Moleculehttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_10.md
Lecture 11: DFT Simulation of the Periodic Systemhttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_11.md
Lecture 12: Electronic Band Structure Analysishttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_12.md
Lecture 13: Introduction to VASPhttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_13.md
Lecture 14: Phonon calculationhttps://patch-diff.githubusercontent.com/MaterSim/AtomisticSimulation/blob/main/lectures/lec_14.md
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