原子尺度量子電子傳導

學習原子尺度模擬的基本原理 — 密度泛函理論,並以VASP軟體為範例,學習模擬計算的實務操作,並應用於了解元件材料之原子尺度本質特性;並以密度泛函理論的電子結構計算為出發點,結合非平衡格林函數法去近一步數值計算,包含了「原子尺度」與「量子傳輸」兩項效應之電流對電壓(I-V)的關係。

量子力學、固態物理

無備註

教師未提供此項資料

Homework (50%) and final oral exam (50%)

• Density functional theory (DFT)

  Hohenberg-Kohn theorem, Kohn-Sham equations, Local density approximation, generalized gradient approximations

  講授：

  18

• Applications to atomistic computational analysis of device materials

  bulk, surface, interface. physical quantities: band structure, density of states, charge density, ionic charge, chemical bonding, phonon dispersion, molecular dynamics. All the above will be demonstrated using the Vienna Ab initio Simulation Package (VASP).

  講授：

  9

  示範：

  9

• Nonequilibrium Green’s function (NEGF) quantum transport

  single-particle Green’s function, many-particle Green’s function, two-probe Hamiltonian, NEGF formalism, Langreth theorem, steady-state NEGF, Dyson equation, quantum-transport electric current formula

  講授：

  18

參考書籍: 1. H. Bruus and K. Flensberg, “Many-Body Quantum Theory in Condensed Matter Physics : An Introduction”, Oxford University Press, 2004. 2. Y. Zhu, L. Liu, and H. Huo, “Atomistic Simulations of Quantum Transport in Nanoelectronic Devices”, World Scientific, 2016 參考資料:https://cms.mpi.univie.ac.at/vasp/vasp/vasp.html

地點

工四館 507

時間

By appointment

聯絡方式

genelin@mail.nctu.edu.tw 校內分機 31605