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Adiabatic connection and uniform density scaling: A basis for improving density functional theory.

机译:绝热连接和均匀密度换算:改进密度泛函理论的基础。

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摘要

Density Functional Theory (DFT) is an effective and popular approach to the quantum many-body problem. DFT is exact but, in practice, the exchange-correlation contribution to the total energy must be approximated. Because of the demand for higher accuracy in applications, the modeling and understanding of this exchange-correlation density functional is an important area of research and is the focus of this thesis. First, a DFT is developed for a one-dimensional contact interaction. Then, the focus returns to the Coulomb-interacting problem. Uniform density scaling relationships are generalized to spin-scaling relationships. The adiabatic connection is considered at both strong and weak interaction limits. In the strong limit, the strictly-correlated electron hypothesis is tested. In the weak limit, the accuracy of exact-exchange DFT as applied to large gap solids is examined.
机译:密度泛函理论(DFT)是解决量子多体问题的一种有效且流行的方法。 DFT是精确的,但在实践中,必须对总能量的交换相关贡献进行近似估算。由于在应用中需要更高的精度,因此对这种交换相关密度泛函的建模和理解是一个重要的研究领域,也是本论文的重点。首先,开发用于一维接触相互作用的DFT。然后,焦点返回到库仑相互作用问题。均匀密度缩放关系一般化为自旋缩放关系。绝热连接在强和弱相互作用极限下均被考虑。在严格的范围内,测试了严格相关的电子假设。在弱极限中,检查了应用于大间隙固体的精确交换DFT的准确性。

著录项

  • 作者

    Magyar, Rudolph John.;

  • 作者单位

    Rutgers The State University of New Jersey - New Brunswick.;

  • 授予单位 Rutgers The State University of New Jersey - New Brunswick.;
  • 学科 Physics Condensed Matter.; Physics Molecular.
  • 学位 Ph.D.
  • 年度 2003
  • 页码 p.4423
  • 总页数 162
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 O49;
  • 关键词

  • 入库时间 2022-08-17 11:45:52

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