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Part 4 - Ab initio PIMD

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Lecture-3-V2

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Lecture-2-V2

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Lecture-1-V2

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06 - Molecular dynamics

Make atoms dance by integrating Newton's equations, following the forces generated by the interatomic potential.

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03 - Lattice dynamics

The 1D harmonic chain as a simple model of lattice vibrations in solids.

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07 - Machine learning

Dimensionality reduction and linear regression: the basics of data-driven materials modeling

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05 - Defects

What are the structure and stability of defects in crystals? In this video we review the most common type of defects - point defects, surfaces, dislocations - and use approximate interatomic…

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04 - Potentials

The interatomic potential measures the stability of an arrangement of atoms. We discuss both the construction of potentials as an approximation to physical interactions between the atoms, and the…

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Part 3 - Sampling with path integral MD

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The real time propagator

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Recovering dynamical properties

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Path integrals and statistical mechanics

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4.4 Molecular Dynamics

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4.3 Molecular Dynamics

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4.2 Molecular Dynamics

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