Atomistic Computer Modeling of Materials

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This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopote…

Instructors: Prof. Gerbrand Ceder Prof. Nicola Marzari

Jan 23, 2017 LATEST EPISODE
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1h 17m AVG DURATION
19 EPISODES

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Latest episodes from Atomistic Computer Modeling of Materials

Lecture 25: Case Studies: High Pressure; Conclusions

Play Episode Listen Later Jan 23, 2017 61:51

Topics covered: Case Studies: High Pressure; Conclusions

case study lecture conclusions high pressure

Lecture 23: Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining

Play Episode Listen Later Jan 23, 2017 70:53

Topics covered: Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining. Note: No video is available for Lecture 24.

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Lecture 22: Ab-Initio Thermodynamics and Structure Prediction

Play Episode Listen Later Jan 23, 2017 79:12

Topics covered: Ab-Initio Thermodynamics and Structure Prediction

predictions structure lecture thermodynamics

Lecture 20: Model Hamiltonions

Play Episode Listen Later Jan 23, 2017 79:59

Topics covered: Free Energies and Physical Coarse-Graining. Note: Lecture 22 was a lab session. No video is available.

model lecture

Lecture 19: Free Energies and Physical Coarse-Graining

Play Episode Listen Later Jan 23, 2017 76:50

Topics covered: Free Energies and Physical Coarse-Graining

lecture energies coarse graining

Lecture 18: Monte Carlo Simulation II and Free Energies

Play Episode Listen Later Jan 23, 2017 75:27

Topics covered: Monte Carlo Simulation II and Free Energies

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Lecture 17: Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability

Play Episode Listen Later Jan 23, 2017 74:32

Topics covered: Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability

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Lecture 15: Molecular Dynamics III: First Principles

Play Episode Listen Later Jan 23, 2017 81:48

Topics covered: Molecular Dynamics III: First Principles. Note: Lecture 16 was a lab session. No video is available.

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Lecture 14: Molecular Dynamics II

Play Episode Listen Later Jan 23, 2017 81:53

Topics covered: Molecular Dynamics II

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Lecture 13: Molecular Dynamics I

Play Episode Listen Later Jan 23, 2017 83:31

Topics covered: Molecular Dynamics I

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Lecture 11: Finite Temperature: Review of Stat Mech and Thermodynamics; Excitations in Materials and How to Sample Them

Play Episode Listen Later Jan 23, 2017 73:20

Topics covered: Finite Temperature: Review of Stat Mech and Thermodynamics Excitations in Materials and How to Sample Them

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Lecture 09: Advanced DFT: Success and Failure; DFT Applications and Performance

Play Episode Listen Later Jan 23, 2017 82:26

Topics covered: 9 Advanced DFT: Success and Failure; DFT Applications and Performance. Note: Lecture 10 was a lab session. No video is available.

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Lecture 08: Case Studies of DFT

Play Episode Listen Later Jan 23, 2017 80:06

Topics covered: Case Studies of DFT

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Lecture 07: Technical Aspects of Density Functional Theory

Play Episode Listen Later Jan 23, 2017 79:06

Topics covered: Technical Aspects of Density Functional Theory

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Lecture 06: First Principles Energy Methods: Hartree-Fock and DFT

Play Episode Listen Later Jan 23, 2017 82:04

Topics covered: First Principles Energy Methods: Hartree-Fock and DFT

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Lecture 05: First Principles Energy Methods: The Many-Body Problem

Play Episode Listen Later Jan 23, 2017 79:57

Topics covered: First Principles Energy Methods: The Many-Body Problem

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Lecture 03: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World!

Play Episode Listen Later Jan 23, 2017 82:15

Topics covered: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World! Note: Lecture 4 was a lab session. No video is available.

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Lecture 02: Potentials, Supercells, Relaxation, Methodology

Play Episode Listen Later Jan 23, 2017 76:59

Topics covered: Potentials, Supercells, Relaxation, Methodology

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Lecture 01: Introduction and Case Studies

Play Episode Listen Later Jan 23, 2017 73:51

Topics covered: Introduction and Case Studies

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