ME 697R Lecture 5.4: First Principles Method - Lattice Dynamces and Moleular Dynamics

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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  • Xiulin Ruan (2020), "ME 697R Lecture 5.4: First Principles Method - Lattice Dynamces and Moleular Dynamics," https://nanohub.org/resources/31652.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 5.4: First Principles Method - Lattice Dynamces and Moleular Dynamics
  • Lecture 5.4: First principles lattice dynamics and molecular dynamics 1. Lecture 5.4: First principles … 0
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  • Topics and Readings 2. Topics and Readings 32.232232232232235
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  • Ab initio Lattice Dynamics 3. Ab initio Lattice Dynamics 69.469469469469473
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  • Examples 4. Examples 264.19753086419752
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  • Hamiltonian and Energy in AIMD 5. Hamiltonian and Energy in AIMD 356.322989656323
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  • AIMD Algorithm 6. AIMD Algorithm 621.8218218218218
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  • HOMO and LUMO of a Molecule 7. HOMO and LUMO of a Molecule 800.43376710043378
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  • Example: Electron-Phonon Coupling 8. Example: Electron-Phonon Coupl… 848.51518184851523
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  • Example: Dissociation of NH3 on Ru(0001) 9. Example: Dissociation of NH3 o… 1313.5135135135135
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  • Example: Reactions of Lubricant Additives 10. Example: Reactions of Lubrican… 1378.9789789789791
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  • Benefits of AIMD 11. Benefits of AIMD 1504.2375709042376
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  • Limitations of AIMD, Hybrid Methods 12. Limitations of AIMD, Hybrid Me… 1596.6966966966968
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  • References 13. References 1704.9382716049383
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