ME 697R Lecture 5.3B: First Principles Method - Density Functional Theory II

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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  • Xiulin Ruan (2020), "ME 697R Lecture 5.3B: First Principles Method - Density Functional Theory II," https://nanohub.org/resources/31257.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 5.3B: Density Functional Theory II
  • Lecture 5.3: Density Functional Theory II 1. Lecture 5.3: Density Functiona… 0
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  • Pseudopotential Approximation 2. Pseudopotential Approximation 13.513513513513514
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  • Periodic Supercells 3. Periodic Supercells 66.666666666666671
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  • Self-consistent Algorithm 4. Self-consistent Algorithm 246.57991324657994
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  • Band Structure Calculation Procedure 5. Band Structure Calculation Pro… 467.23390056723395
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  • Convergence Criteria in ABINIT 6. Convergence Criteria in ABINIT 641.77510844177516
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  • Capability of ab inito Calculations 7. Capability of ab inito Calcula… 845.94594594594594
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  • Example: Silicon 8. Example: Silicon 1191.0243576910243
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  • Wavefunction Visualization 9. Wavefunction Visualization 1266.6332999666333
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  • References 10. References 1382.2489155822489
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