原子尺度材料模拟的计算机程序包 參見 参考文献 外部鏈接 导航菜单VASP Group, Theoretical Physics Departments, ViennaHistory of VASPViennaAb-initioSimulationPackage（原子尺度材料模拟…_招标网官方网站

计算物理学物理软件


从头计算量子力学的分子动力学泛函平面波基组密度泛函理論哈特里–福克GW近似维也纳大学量子化學MP2CCSD(T)




原子尺度材料模拟的计算机程序包，更知名为VASP，是用于执行从头计算量子力学的分子动力学(MD)使用Vanderbilt（英语：David Vanderbilt）泛函，或投增强波的方法（英语：Projector augmented wave method）和一个平面波基组的程序包。[1]理论基礎是密度泛函理論(DFT)，但该程序还允许使用 后-DFT更正，如混合函数（英语：Hybrid functional）混合密度泛函理論和哈特里–福克交换，多体扰动理论(GW近似)和隨機相位近似方法（英语：Random phase approximation）内的動態電子相關。


最初，VASP是基于Mike Payne（当时在麻省理工学院）编写的代码，这也是CASTEP（英语：CASTEP）的基础。[2]它于1989年7月被Jürgen Hafner带到了奥地利维也纳大学。主要程序由Jürgen Furthmüller撰写，他于1993年1月加入了在Institut für Materialphysik的小组，并与Georg Kresse合作。VASP目前正在由Georg Kresse開發；最近的增加的内容包括將經常用於分子量子化學的方法（如MP2和CCSD(T)）擴展到週期系統。在與維也納大學達成軟件許可協議的基礎上，VASP目前在全球學術界和工業界超過1400個研究小組中使用。[3]



參見


  • 量子化学和固体物理学软件列表


参考文献




  1. ^ Georg, Kresse. VASP Group, Theoretical Physics Departments, Vienna. March 31, 2010 [February 21, 2011] （英国英语）. 


  2. ^ Martijn Marsman. History of VASP. October 14, 2011 [April 30, 2012] （英国英语）. 


  3. ^ 招标网. ViennaAb-initioSimulationPackage（原子尺度材料模拟…_招标网. www.bidchance.com. 招标网. 2015年12月3日 [2018-06-05]. 



外部鏈接



  • 官方网站 在维基数据上编辑此内容

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