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atk:quantumatk中包含的计算方法 [2019/11/04 17:24] – dong.dong | atk:quantumatk中包含的计算方法 [2019/11/05 08:58] (当前版本) – dong.dong | ||
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更多信息请访问[[https:// | 更多信息请访问[[https:// | ||
- | ====== 概述 | + | ====== QuantumATK中包含的计算模拟方法参考 ====== |
+ | |||
+ | |||
+ | ===== 概述 ===== | ||
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- | ====== 密度泛函理论(DFT) | + | ===== 密度泛函理论(DFT) ===== |
* S. Smidstrup, D. Stradi, J. Wellendorff, | * S. Smidstrup, D. Stradi, J. Wellendorff, | ||
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- | ====== 半经验量子力学(SemiEmpirical) | + | ===== 半经验量子力学(SemiEmpirical) ===== |
* K. Stokbro, D. E. Petersen, S. Smidstrup, A. Blom, M. Ipsen and K. Kaasbjerg, Semiempirical model for nanoscale device simulations, | * K. Stokbro, D. E. Petersen, S. Smidstrup, A. Blom, M. Ipsen and K. Kaasbjerg, Semiempirical model for nanoscale device simulations, | ||
* 半经验参数集参见:https:// | * 半经验参数集参见:https:// | ||
- | ====== 非平衡态格林函数(NEGF) ====== | + | ===== 非平衡态格林函数(NEGF)与器件体系 |
+ | |||
+ | === 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 === | ||
+ | |||
* 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' | * 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' | ||
+ | |||
+ | === 单电极表面体系 === | ||
+ | |||
* 1-Probe Setup (for surface calculations): | * 1-Probe Setup (for surface calculations): | ||
+ | |||
+ | === 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 === | ||
+ | |||
* 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. | ||
+ | |||
+ | ==== 自旋电子学模拟 ==== | ||
+ | |||
* Spintronics simulations: | * Spintronics simulations: | ||
- | ====== 经验力场(ForceField) | + | ===== 经验力场(ForceField) ===== |
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* 经验参数集参见:https:// | * 经验参数集参见:https:// | ||
- | ====== 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). | ||
+ | |||
+ | === NEB过渡态建模与计算工具 | ||
- | * 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). | + | * 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, |
- | * 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, | + | |