On the correlation potential in Frozen-Density Embedding Theory.
On the correlation potential in Frozen-Density Embedding Theory.
复制标题
关于冻结密度嵌入理论中的相关势。
DOI：
10.1021/acs.jctc.0c00754
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发表时间：
2020
影响因子：
5.5
通讯作者：
T. Wesołowski
中科院分区：
文献类型：
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作者：
T. Wesołowski
密度泛函理论的Levy约束搜索公式中已知的相关泛函Ec[ρ]也是冻结密度嵌入理论（FDET）[Wesolowski，Phys. Rev. A，77（2008）012504]中能量泛函的组成部分之一，如果嵌入的波函数具有单行列式形式。导出了FDET能量与辅助系统可用量之间的关系。在辅助系统中，Ec[ρ]及其函数导数（关联势）被完全忽略。该关系式直到电子-电子关联引起的二次项密度变化时都是精确的。并结合其在嵌入物种电子结构模拟中的实际应用进行了讨论。
The correlation functional Ec[ρ] known in Levy's constrained search formulation of density functional theory is also one of the components of the energy functional in Frozen-Density Embedding Theory (FDET) [Wesolowski, Phys. Rev. A, 77 (2008) 012504] if the embedded wavefunction has the single determinant form. The relation between the FDET energy and quantities available from an auxiliary system is derived. In the auxiliary system, Ec[ρ] and its functional derivative (correlation potential) are entirely neglected. The relation is exact up to the quadratic terms density changes caused by electron-electron correlation. It is discussed in view of its practical applications in modelling electronic structure of embedded species.