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This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials. After an introduction to the formalism, the lecture will cover practical issues in quantum simulations of low-dimensional periodic structures, including basis sets, Brillouin zone sampling, density mixing schemes to self-consistent solutions and spin dependent calculations relevant to spintronic materials. Connections of the simulated phonon spectra to elastic properties, Raman, Brillouin and IR spectroscopies will be highlighted. The third part of the lecture will provide direction to how the results of these simulations can be used in determination of thermodynamic and thermal transport properties of nano-materials.
In a hands-on, evening session, students will use an open-source DFT-package to determine phonon spectra of some interesting nano-system, using parallelism inherent in phonon calculations through distribution of jobs among students.
Researchers should cite this work as follows:
Umesh V. Waghmare (2010), "Tutorial 3: Materials Simulation by First-Principles Density Functional Theory," https://nanohub.org/resources/9716.
MSEE B012, Purdue University, West Lafayette, IN
|Lecture Number/Topic||Online Lecture||Video||Lecture Notes||Supplemental Material||Suggested Exercises|
|Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I||View||Notes||YouTube
|Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II||View||Notes||YouTube