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atk:quantumatk中包含的计算方法 [2019/11/04 17:34] – [非平衡态格林函数（NEGF）] dong.dongatk:quantumatk中包含的计算方法 [2019/11/05 08:58] (当前版本) – dong.dong
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 ===== 非平衡态格林函数（NEGF）与器件体系 ===== ===== 非平衡态格林函数（NEGF）与器件体系 =====
  
-==== DFT-NEGF基本理论 ====+=== DFT-NEGF基本理论 ===
  
   * M. Brandbyge, J. L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. B 65, 165401 (2002).   * M. Brandbyge, J. L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. B 65, 165401 (2002).
  
-==== 双电极器件体系 ====+=== 双电极器件体系 ===
  
   * 2-Probe Setup: D. Stradi, U. Martinez, A. Blom, M. Brandbyge, K. Stokbro, General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function, Phys. Rev. B 93, 155302 (2016).   * 2-Probe Setup: D. Stradi, U. Martinez, A. Blom, M. Brandbyge, K. Stokbro, General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function, Phys. Rev. B 93, 155302 (2016).
  
-==== 单电极表面体系 ====+=== 单电极表面体系 ===
  
   * 1-Probe Setup (for surface calculations): S. Smidstrup, D. Stradi, J. Wellendorff, P. A. Khomyakov, U. G. Vej-Hansen, M-E. Lee, T. Ghosh, E. Jónsson, H. Jónsson, and K. Stokbro, First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach, Phys. Rev. B 96, 195309 (2017).   * 1-Probe Setup (for surface calculations): S. Smidstrup, D. Stradi, J. Wellendorff, P. A. Khomyakov, U. G. Vej-Hansen, M-E. Lee, T. Ghosh, E. Jónsson, H. Jónsson, and K. Stokbro, First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach, Phys. Rev. B 96, 195309 (2017).
  
-==== 用于电声耦合和非弹性电流计算的Special Thermal Displacement（STD）方法 ====+=== 用于电声耦合和非弹性电流计算的Special Thermal Displacement（STD）方法 ===
  
   * Special Thermal Displacement (STD)-Landauer method for including electron-phonon scattering effects: T. Gunst, T. Markussen, M. L. N. Palsgaard, K. Stokbro, and M. Brandbyge, First-principles electron transport with phonon coupling: Large scale at low cost, Phys. Rev. B 96, 161404(R) (2017).   * Special Thermal Displacement (STD)-Landauer method for including electron-phonon scattering effects: T. Gunst, T. Markussen, M. L. N. Palsgaard, K. Stokbro, and M. Brandbyge, First-principles electron transport with phonon coupling: Large scale at low cost, Phys. Rev. B 96, 161404(R) (2017).
  
-==== 光电流计算 ====+=== 光电流计算 ===
  
   * Photo-current module: M. Palsgaard, T. Markussen, T. Gunst, M. Brandbyge, K. Stokbro, Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices, arXiv: 1801.03683v1.   * Photo-current module: M. Palsgaard, T. Markussen, T. Gunst, M. Brandbyge, K. Stokbro, Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices, arXiv: 1801.03683v1.
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 ===== 其他功能参考 ===== ===== 其他功能参考 =====
  
-  * 材料界面建模工具：Interface builder in NanoLab: D. Stradi, L. Jelver, S. Smidstrup and K. Stokbro, Method for determining optimal supercell representation of interfaces, IOP Publishing, J. Phys.: Condens. Matter 29, 185901 (7pp) (2017). +=== 材料界面建模工具 === 
-  * NEB过渡态建模与计算工具：Nudged Elastic Band (NEB) simulation set-up using Image-dependent-Pair-Potential (IDPP): S. Smidstrup, A. Pedersen, K. Stokbro, and H. Jónsson, Improved initial guess for minimum energy path calculations, The Journal of Chemical Physics 140, 214106 (2014).+ 
 + 
 +  * Interface builder in NanoLab: D. Stradi, L. Jelver, S. Smidstrup and K. Stokbro, Method for determining optimal supercell representation of interfaces, IOP Publishing, J. Phys.: Condens. Matter 29, 185901 (7pp) (2017). 
 + 
 +=== NEB过渡态建模与计算工具 === 
 + 
 +  * Nudged Elastic Band (NEB) simulation set-up using Image-dependent-Pair-Potential (IDPP): S. Smidstrup, A. Pedersen, K. Stokbro, and H. Jónsson, Improved initial guess for minimum energy path calculations, The Journal of Chemical Physics 140, 214106 (2014).
  
  
  
atk/quantumatk中包含的计算方法.1572860054.txt.gz · 最后更改: 2019/11/04 17:34 由 dong.dong

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