A hybrid Gaussian and plane wave density functional scheme
A hybrid Gaussian and plane wave density functional scheme
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DOI：
10.1080/00268979709482119
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发表时间：
1997-10-20
影响因子：
1.7
通讯作者：
Parrinello, M
中科院分区：
文献类型：
--
作者：
Lippert, G;Hutter, J;Parrinello, M
提出了一种基于密度泛函理论的周期和非周期从头计算方法。该方案使用赝势，以便从问题中积分出核心电子。价赝波函数在高斯型轨道中展开，密度在平面波辅助基中表示。高斯基函数使量子化学中有效的分析积分方案和筛选算法成为可能。本文提出了一种新的递推关系式，用于计算密度相关的Kohn-Sham自洽势的矩阵元。在同一时间的使用的平面波的基础上的电子密度允许有效的计算的Hartree能量使用快速傅立叶变换，从而规避了一个主要的瓶颈标准高斯计算。此外，该算法避免了沿着与电荷密度的中间基组的拟合过程。这种新的计划的性能和精度进行了讨论，并给出了选定的例子。
A density functional theory-based algorithm for periodic and non-periodic ab initio calculations is presented. This scheme uses pseudopotentials in order to integrate out the core electrons from the problem. The valence pseudo-wavefunctions are expanded in Gaussian-type orbitals and the density is represented in a plane wave auxiliary basis. The Gaussian basis functions make it possible to use the efficient analytical integration schemes and screening algorithms of quantum chemistry. Novel recursion relations are developed for the calculation of the matrix elements of the density-dependent Kohn-Sham self-consistent potential. At the same time the use of a plane wave basis for the electron density permits efficient calculation of the Hartree energy using fast Fourier transforms, thus circumventing one of the major bottlenecks of standard Gaussian based calculations. Furthermore, this algorithm avoids the fitting procedures that go along with intermediate basis sets for the charge density. The performance and accuracy of this new scheme are discussed and selected examples are given.