Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

Viktor Atalla; Mina Yoon; Fabio Caruso; Patrick Rinke; Matthias Scheffler

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Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

机译：混合密度泛函理论符合准粒子计算：一种一致的电子结构方法

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摘要

We propose a scheme to obtain a system-dependent fraction of exact exchange (α) within the framework of hybrid density functional theory (DFT) that is consistent with the G_0 W_0 approach, where G_0 is the noninteracting Green function of the system and W_0 the screened Coulomb interaction. We exploit the formally exact condition of exact DFT that the energy of the highest occupied molecular orbital corresponds to the ionization potential of a finite system. We identify the optimal α value for which this statement is obeyed as closely as possible and thereby remove the starting point dependence from the G_0 W_0 method. This combined approach is essential for describing electron transfer (as exemplified by the TTF/TCNQ dimer) and yields the vertical ionization potentials of the G2 benchmark set with a mean absolute percentage error of only ≈3％.

机译：我们提出了一种在混合密度泛函理论（DFT）的框架内获得系统依赖的精确交换分数（α）的方案，该方案与G_0 W_0方法一致，其中G_0是系统的非交互格林函数，W_0是系统的非相互作用格林函数。筛选的库仑相互作用。我们利用精确DFT的形式精确条件，即最高占据分子轨道的能量对应于有限系统的电离势。我们确定了最佳α值，对于该最优α值，要尽可能严格地遵守该声明，从而从G_0 W_0方法中删除起点依赖性。这种组合方法对于描述电子转移（以TTF / TCNQ二聚体为例）是必不可少的，并且可以产生G2基准曲线组的垂直电离电势，平均绝对百分比误差仅为≈3％。

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来源
《Physical review》 |2013年第16期|165122.1-165122.8|共8页
作者
Viktor Atalla; Mina Yoon; Fabio Caruso; Patrick Rinke; Matthias Scheffler;
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作者单位

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6,14195 Berlin, Germany,Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6,14195 Berlin, Germany;

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6,14195 Berlin, Germany;

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6,14195 Berlin, Germany;

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methods of electronic structure calculations; electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals;

机译：电子结构计算方法;纳米级材料的电子结构：簇;纳米颗粒;纳米管和纳米晶体;

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Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

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