差别

这里会显示出您选择的修订版和当前版本之间的差别。

--- atk:quantumatk中包含的计算方法 [2019/11/04 12:16] – 创建 dong.dong
+++ atk:quantumatk中包含的计算方法 [2019/11/05 08:58] (当前版本) – dong.dong
@@ 行 1: / 行 1: @@
-https://docs.quantumatk.com/scientificpublications/referencing.html
-[1] S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorf, J. Schneider, T. Gunst, B. Vershichel, D. Stradi, P. A. Khomyakov, U. G. Vej-Hansen, M.-E. Lee, S. T. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanpera, K. Jensen, M. L. N. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools”, J. Phys.: Condens. Matter 32, 015901 (2020). arXiv: 1905.02794v2.
+更多信息请访问[[https://docs.quantumatk.com/scientificpublications/referencing.html|QuantumATK的官方文档]]。
-DFT
+====== QuantumATK中包含的计算模拟方法参考 ======
-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).
-SG15 pseudo-potentials: M. Schlipf and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comp. Phys. Comm. 196, 36 (2015).
+===== 概述 =====
-PseudoDojo pseudo-potentials: M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze and G. M. Rignanese, The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comp. Phys. Comm. 226, 226 (2018).
+QuantumATK的概述性文章《[[https://www.fermitech.com.cn/quantumatk/quantumatk-the-paper/|QuantumATK: an integrated platform of electronic and atomic-scale modelling tools]]》已经正式发表，要了解QuantumATK的总体概况和应用，请参考该论文。
-SemiEmpirical
+  * S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorf, J. Schneider, T. Gunst, B. Vershichel, D. Stradi, P. A. Khomyakov, U. G. Vej-Hansen, M.-E. Lee, S. T. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanpera, K. Jensen, M. L. N. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools”, J. Phys.: Condens. Matter 32, 015901 (2020). arXiv: 1905.02794v2.
-K. Stokbro, D. E. Petersen, S. Smidstrup, A. Blom, M. Ipsen and K. Kaasbjerg, Semiempirical model for nanoscale device simulations, Phys. Rev. B 82, 075420 (2010).
-https://docs.quantumwise.com/tutorials/dftb_atkse/dftb_atkse.html
+===== 密度泛函理论（DFT） =====
-NEGF
+  * 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).
+  * SG15 pseudo-potentials: M. Schlipf and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comp. Phys. Comm. 196, 36 (2015).
+  * PseudoDojo pseudo-potentials: M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze and G. M. Rignanese, The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comp. Phys. Comm. 226, 226 (2018).
+===== 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, Phys. Rev. B 82, 075420 (2010).
+  * 半经验参数集参见：https://docs.quantumwise.com/tutorials/dftb_atkse/dftb_atkse.html。
+===== 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).
-  *
+=== 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).
-  *
+=== 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).
-  *
+=== 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).
-  *
+=== 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.
-  *
+==== 自旋电子学模拟 ====
   * Spintronics simulations: J. M. Marmolejo-Tejada, K. Dolui, P. Lazić, P. Chang, S. Smidstrup, D. Stradi, K. Stokbro, B. Nikolić, Proximity band structure and spin textures on both sides of topological insulator/ferromagnetic-metal interface and their charge transport probes, Nano Lett. 17,5626 (2017).
-ForceField
+===== 经验力场（ForceField） =====
+  * J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro, ATK-ForceField: a new generation molecular dynamics software package, IOP Publishing, Modelling Simul. Mater. Sci. Eng. 25 085007 (28pp) (2017).
+  * 经验参数集参见：https://docs.quantumwise.com/manual/ATKForceField.html
+===== 其他功能参考 =====
+=== 材料界面建模工具 ===
-J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro, ATK-ForceField: a new generation molecular dynamics software package, IOP Publishing, Modelling Simul. Mater. Sci. Eng. 25 085007 (28pp) (2017).
+  * 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).
-https://docs.quantumwise.com/manual/ATKForceField.html
+=== NEB过渡态建模与计算工具 ===
-J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro, ATK-ForceField: a new generation molecular dynamics software package, IOP Publishing, Modelling Simul. Mater. Sci. Eng. 25 085007 (28pp) (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, 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).
-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).

费米维基

用户工具

站点工具

差别

页面工具