基准集
从头算
高斯分布
原子轨道
电子
从头算量子化学方法
平面波
基础(线性代数)
化学
波函数
密度泛函理论
分子轨道
电子密度
基函数
分子物理学
计算化学
原子物理学
分子
物理
量子力学
数学
几何学
有机化学
作者
Matthias Krack,Michele Parrinello
摘要
We present an all-electron implementation of the Gaussian and augmented plane wave density functional method (GAPW method), which allows ab-initio density functional calculations for periodic and non-periodic systems. The GAPW method uses a Gaussian basis set to expand the Kohn–Sham orbitals, whereas an augmented plane wave basis set is introduced as an auxiliary basis set to expand the electronic charge density. The results of the all-electron calculations for a representative set of small molecules are reported to demonstrate the accuracy and reliability of the GAPW method. Furthermore, its performance is shown for some larger systems, including calculations on unbranched alkane chains up to n-C100H202 with 1804 basis functions and a fully hydrated crystalline RNA duplex (sodium guanylyl-3′-5′-cytidine nonahydrate) with 368 atoms and 3168 basis functions. Finally, as a first test an all-electron ab-initio molecular dynamics (MD) run was performed for 32 water molecules in a simple cubic box under ambient conditions. A standard single processor workstation (IBM 397) was used for all the presented calculations.
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