首页 > 《计算数学：英文版》 > 2009年2期 > DIRECT MINIMIZATION FOR CALCULATING INVARIANT SUBSPACES IN DENSITY FUNCTIONAL COMPUTATIONS OF THE ELECTRONIC STRUCTURE

DIRECT MINIMIZATION FOR CALCULATING INVARIANT SUBSPACES IN DENSITY FUNCTIONAL COMPUTATIONS OF THE ELECTRONIC STRUCTURE

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摘要在这篇文章，我们分析最陡峭的降下算法，象不变的subspace计算一样在Hartree-Fock和Kohn假冒的理论部分流行，由orthogonality条件抑制了的三相关preconditioned。我们利用几何学可被考虑歧管，即，关于单一的转变的invaxiance，到再用形式表示象可被考虑的集合歧管的Grassmann上的问题。我们然后在相应Lagrangian的ttessian在在minimizer歧管的Grassmann的正切空间是椭圆形的条件下面证明asymptotical是算法的线性集中。[从作者抽象]

DOI wjvk1mxwd7/676902

作者 Reinhold Schneider;Thorsten Rohwedder;Alexey Neelov;Johannes Blauert

机构地区不详

出处《计算数学：英文版》 2009年2期

关键词空间计算电子结构计算功能格拉斯曼流形密度下降算法

分类 [理学][计算数学]

出版日期 2009年02月12日（中国期刊网平台首次上网日期，不代表论文的发表时间）

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来源期刊

计算数学：英文版

计算数学：英文版

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空间计算电子结构计算功能格拉斯曼流形密度下降算法

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