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Course Abstract

The main purpose of this class is to make students learn about theories of multiscale simulation and its actual application method by using computational tools for effective designing of nano scale devices and prediction of the characteristics of nano scale materials. First four weeks, lecture will be held about the theories of quantum simulation and in the rest of the semester students will do the simulation by themselves. In the end of semester, the students will be able to do the simulation about nano structure, nanoscale surface reconstruction, carbon nanotube, self-directed growth of nanowire initiated by STM, atomic layer deposition, hydrogen storage materials, motion of monoatomic elements and so on.

Course Schedule

1 Week What is Quantum Calculation?
2 Week Introduction to Many Body Quantum Theory
3 Week Hartree, QCISD
4 Week Density Functional Theory
5 Week Gas Phase Reaction I
6 Week Gas Phase Reaction II
7 Week 2x1Surface Reconstruction on Si (100)
8 Week CVD using SiH4 as A Precursor for Si (100)
9 Week Atomic Layer Deposition of SiO2/ZrO2
10 Week Term-Project (Preliminary Calculations)
11 Week Self-Directed Growth of Molecular Nanowires initiated by STM
12 Week Simulation of Carbon Nanotubes (CNT)
13 Week Simulation of Band Gaps for doped CNTs
14 Week Hydrogen Storage Mechanism on CNT
15 Week RxFF method for Multiscale Simulation
16 Week Term-Project Presentation