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Hartree-Fock implementation using a Laguerre-based wavefunction for the ground-state and correlation energies of two-electron atoms

机译：Hartree-Fock使用基于拉盖尔的波函数实现双电子原子的基态和相关能

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An implementation of the Hartree-Fock (HF) method using a Laguerre-based wavefunction is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully-correlated (FC) energies, used to determine accurate electron correlation energies.udA variational parameter $A$ is included in the wavefunction and is shown to rapidly increase the convergence of the energy. udThe one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals.udThis methodology is used to produce accurate wavefunctions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. udAdditionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be $Z_C^{HF}$ = 1.031 177 528.

机译：描述了使用基于Laguerre的波函数的Hartree-Fock（HF）方法的实现，并用于精确研究固定核近似中的两个电子原子的基态，并与全相关（FC）能量进行比较， udA变分参数$ A $包含在波函数中，可以迅速增加能量的收敛性。 ud通过级数解求解单电子积分，并找到两电子积分的解析形式。 ud此方法用于产生氦等电子序列的精确波函数，能量和期望值，包括低核电荷时在电子脱离之前。 ud另外，计算出在HF方法中结合两个电子的临界核电荷，并将其确定为$ Z_C ^ {HF} $ = 1.031 177 528。

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King Andrew; Baskerville Adam Luke; Cox Hazel;
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专利

1. Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms [J] . King AndrewW., Baskerville Adam L., Cox Hazel Philosophical transactions of the Royal Society. Mathematical, physical, and engineering sciences . 2018,第2115期

机译：Hartree-Fock实现使用基于LAGUERRE的波函数，用于接地状态和两个电子原子的相关能量
2. Proposed definitions of the correlation energy density from a Hartree-Fock starting point: The two-electron Moshinsky model atom as an exactly solvable model [J] . March NH, Cabo A, Claro F, Physical Review, A. Atomic, molecular, and optical physics . 2008,第4aPta1期

机译：从Hartree-Fock起点提出的相关能量密度的建议定义：将二电子Moshinsky模型原子作为可精确求解的模型
3. Proposed definitions of the correlation energy density from a Hartree-Fock starting point: The two-electron Moshinsky model atom as an exactly solvable model [J] . March N. H., Cabo A., Claro F., Physical Review, A. Atomic, molecular, and optical physics . 2008,第4aPta1期

机译：从Hartree-Fock起点提出的相关能量密度的建议定义：将二电子Moshinsky模型原子作为可精确求解的模型
4. A Finite Basis Grid Analysis of the Hartree-Fock Wavefunction Method for One- and Two-electron Atoms [C] . Toby D. Young International Conference of Numerical Analysis and Applied Mathematics . 2014

机译：一种有限基网对一个和双电子原子的Hartree-Fock波段方法
5. ENERGY LEVELS OF THE TWO-ELECTRON ATOM, TO ORDER (ALPHA-CUBE) RYDBERG. [D] . SUCHER, JOSEPH. 1958

机译：二级电子原子的能级（阿尔法立方）RYDBERG。
6. Correlation of Hydrogen-Atom Abstraction Reaction Efficiencies for Aryl Radicals with their Vertical Electron Affinities and the Vertical Ionization Energies of the Hydrogen Atom Donors [O] . Linhong Jing, John J. Nash, Hilkka I. Kenttämaa -1

机译：芳基自由基的氢原子抽象反应效率与其垂直电子亲和力和氢原子给体的垂直电离能的相关性
7. Proposed definitions of the correlation energy density from a Hartree-Fock starting point: the two-electron Moshinsky model atom as an exactly solvable model [O] . March, N.H., Cabo, Alejandro, Claro, Francisco, 2008

机译：从Hartree-Fock起点提出的相关能量密度的拟议定义：将二电子Moshinsky模型原子作为可精确求解的模型

Hartree-Fock implementation using a Laguerre-based wavefunction for the ground-state and correlation energies of two-electron atoms

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