spin-polarized functional

This paper introduces a new gradation theory of electrical negativity-spin-polarized density functional theory non spin-polarized density functional theory.

本文介绍一种新的电负性标度理论&非自旋极化密度函数理论和自施极化密度函数理论。

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The Hartree Fock method and the hybrid density functional method were used to study the charge and spin density of CaCuO_2. The significant two dimensional character of the electronic structure of the CuO_2 plane was observed.

采用杂化密度泛函方法和哈垂-福克方法对CaCuO2的电荷与自旋密度的分布进行了研究.CuO2层的电子结构具有明显的二维特征。

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Self-Correlation and Spin-Parallel Correlation in the Hybrid Approach of Hartree-Fock and Density Functional Theory

Hartree&Fock与密度泛函混合处理中的电子自相关和自旋平行相关问题

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Magnetic Properties and Spin Density Maps for Rare Earth-Transition Metal Complexes: A Density Functional Study

密度泛函理论方法研究稀土-过渡金属化合物的磁性和自旋密度图

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