Average Local Ionization Energies in the Hartree-Fock and Kohn-Sham Theories

Felipe A. Bulat; Mel Levy; Peter Politzer

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Average Local Ionization Energies in the Hartree-Fock and Kohn-Sham Theories

机译：Hartree-Fock和Kohn-Sham理论中的平均局部电离能

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We explore the connection between average local ionization energies computed within the Hartree—Fock (HF) and the Kohn—Sham (KS) frameworks, focusing on exchange-only KS theory.We find that they are connected through a local quantity for which good approximations exist; I_(HF)(r) = I_(KS)(r) + ΔV_x(r). This allows determination of HF local ionization energies from exchange-only KS calculations without utilizing a nonlocal potential. We also suggest interesting research directions that emerge during our analysis.

机译：我们重点研究仅交换的KS理论，探索了在Hartree-Fock（HF）和Kohn-Sham（KS）框架内计算的平均局部电离能之间的联系。我们发现它们之间通过良好近似的局部量相互联系。存在; I_（HF）（r）= I_（KS）（r）+ΔV_x（r）。这允许通过仅交换的KS计算确定HF局部电离能，而无需利用非局部电势。我们还建议在分析过程中出现有趣的研究方向。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第7期|共6页
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Felipe A. Bulat; Mel Levy; Peter Politzer;
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1. Average Local Ionization Energies in the Hartree-Fock and Kohn-Sham Theories [J] . Felipe A. Bulat, Mel Levy, Peter Politzer The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第7期

机译：Hartree-Fock和Kohn-Sham理论中的平均局部电离能
2. Accurate singlet and triplet excitation energies using the Localized Hartree-Fock Kohn-Sham potential [J] . Della Sala F., Fabiano E. Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2011,第1期

机译：使用局域Hartree-Fock Kohn-Sham势的精确单重态和三重态激发能
3. Determination of outer molecular orbitals by collisional ionization experiments and comparison with Hartree-Fock, Kohn-Sham, and Dyson orbitals [J] . Yamazaki M, Horio T, Kishimoto N, Physical Review, A. Atomic, molecular, and optical physics . 2007,第3aPta2期

机译：通过碰撞电离实验确定外部分子轨道，并与Hartree-Fock，Kohn-Sham和Dyson轨道进行比较
4. Local Covariant Density Functional Constrained by the Relativistic Hartree-Fock Theory [C] . H. Z. Liang, J. Meng, P. Ring, International Conference on Nuclear Structure and Dynamics . 2012

机译：由相对论的Hartree-Fock理论受到限制的局部协调密度
5. Real-Space Localization Methods for Minimizing the Kohn-Sham Energy. [D] . Millstone, Marc. 2011

机译：最小化Kohn-Sham能量的实际空间定位方法。
6. A first-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate [O] . Debashree Ghosh, Anirban Roy, Robert Seidel, -1

机译：理论和应用以含水酚和酚盐：用于计算电离能和溶剂化分子和离子的氧化还原电势的第一原理协议
7. A self-interaction-free local hybrid functional: Accurate binding energies vis-\`a-vis accurate ionization potentials from Kohn-Sham eigenvalues [O] . Schmidt, Tobias, Kraisler, Eli, Makmal, Adi, 2014

机译：无自交互的局部杂交功能：准确结合能量来自于Kohn-sham的准确电离电位特征值
8. Comparative Analysis of Hartree-Fock and Kohn-Sham Orbital Energies [R] . Politzer, P., Abu-Awwad, F. 1998

机译：Hartree-Fock与Kohn-sham轨道能量的对比分析

Average Local Ionization Energies in the Hartree-Fock and Kohn-Sham Theories

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