Resources | Atomistic Computer Modeling of Materials (SMA 5107) | Materials Science and Engineering

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Lecture Videos

Lecture 1: Introduction and Case Studies

Lecture 2: Potentials, Supercells, Relaxation, Methodology

Lecture 3: Potentials 2

Lecture 5: First Principles Energy Methods

Lecture 6: First Principles Energy Methods

Lecture 7: Technical Aspects of Density Functional Theory

Lecture 8: Case Studies of DFT

Lecture 9: Advanced DFT - Success and Failure

Lecture 11: Finite Temperature

Lecture 13: Molecular Dynamics I

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Labs

gulp_handout.pdf

input_example.txt

INPUT_PW.txt

moldy_handout.pdf

pwscf_handout.pdf

lab1_assignment.pdf

2DMC10.jar

lab_assign2_soln.pdf

lab_assignment2.pdf

lab3_handout.pdf

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Lecture Notes

2_01.pdf

2_03_note.pdf

2_03.pdf

2_08_note.pdf

2_08.pdf

2_08a.pdf

2_08b_note.pdf

2_08b.pdf

2_10_labintro.pdf

2_15_note.pdf

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Readings

emp_energy_refs.pdf

finnis.pdf

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Atomistic Computer Modeling of Materials (SMA 5107)

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Lecture Videos

Labs

Lecture Notes

Readings

Course Info

Instructors

Departments

As Taught In

Level

Topics

Learning Resource Types