Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

R. Armiento; S. Kuemmel; T. Koerzdoerfer

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Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

机译：密度泛函理论中分子链的电响应：半局部泛函的超局部响应

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An exchange potential functional is constructed from semi-local quantities and is shown to reproduce hydrogen chain polarizabilities with the same accuracy as exact exchange methods. We discuss the exchange potential features that are essential for accura

机译：交换势能函数是由半局部量构成的，显示出可以精确复制方法复制氢链极化率。我们讨论了对Accura必不可少的交流潜力

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《Physical review》 |2008年第16期|112-118|共7页
作者
R. Armiento; S. Kuemmel; T. Koerzdoerfer;
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macromolecules and polymer molecules; density functional theory, local density approximation, gradient and other corrections; polymers; organic compounds (including organic semiconductors);

机译：大分子和聚合物分子;密度泛函理论;局部密度近似;梯度和其他校正;聚合物有机化合物（包括有机半导体）;

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7. Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional [O] . Armiento, Rickard, Kümmel, Stephan, Körzdörfer, Thomas 2008

机译：密度泛函理论中分子链的电响应：半局部泛函的超局部响应

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

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