Polarizability of molecular chains: A self-interaction correction approach

C. D. Pemmaraju; S. Sanvito; K. Burke

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Polarizability of molecular chains: A self-interaction correction approach

机译：分子链的极化性：一种自相互作用校正方法

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Standard density functional approximations greatly overestimate the static polarizability of long-chain polymers, but Hartree-Fock or exact exchange calculations do not. We show that simple self-interaction corrected approximations afford a viable alterna

机译：标准密度函数近似值大大高估了长链聚合物的静态极化率，但Hartree-Fock或精确的交换计算却没有。我们表明，简单的自我交互校正近似值提供了可行的替代方法

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《Physical review》 |2008年第12期|21-24|共4页
作者
C. D. Pemmaraju; S. Sanvito; K. Burke;
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polymers; organic compounds (including organic semiconductors); electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility; density functional theory, local density approximation, gradient and other corrections;

机译：聚合物有机化合物（包括有机半导体）;电和磁矩（及导数）;极化率和磁化率;密度泛函理论;局部密度近似;梯度和其他校正;

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2. Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-L?wdin self-interaction correction [J] . Kushantha P. K. Withanage, Sharmin Akter, Chandra Shahi, Physical Review, A . 2019,第1aPta1期

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8. Mechanistic Approach to Larger Molecular Third Order Optical Polarizabilities [R] . Dirk, C. W. 1997

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Polarizability of molecular chains: A self-interaction correction approach

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