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atk:quantumatk中包含的计算方法

更多信息请访问QuantumATK的官方文档

QuantumATK中包含的计算模拟方法参考

概述

QuantumATK的概述性文章《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。

  • 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.

密度泛函理论(DFT)

  • 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)

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).

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).

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

  • 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.txt · 最后更改: 2019/11/05 08:58 由 dong.dong

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