Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points,Journal of Chemical Theory and Computation

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Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-09-03 , DOI: 10.1021/acs.jctc.4c00533
Jerzy Cioslowski _{1,

2} , Krzysztof Strasburger ₃

Affiliation

The values of the one-electron and intracule densities at two-particle coalescence points that enter the expressions for relativistic corrections to energies of Coulombic systems cannot be efficiently computed with sufficient accuracy from approximate wave functions expressed in terms of cuspless basis functions such as the explicitly correlated Gaussians. A new approach to alleviation of this problem, called plain capping, is proposed. Unlike those offered by the previously published formalisms, such as the expectation value identities and integral transforms, the accuracy improvements effected by the plain capping are attained with negligible computational effort and minimum programming. In the case of the on-top two-electron densities, whose accurate computation is particularly costly, the plain capping constitutes the only viable means of error reduction available at present.

中文翻译：

平面封盖可提高两粒子聚结点处近似一电子和二电子密度的精度

输入库仑系统能量相对论校正表达式的双粒子聚结点处的单电子和内部密度值无法从以无尖基函数表示的近似波函数（例如显式）以足够的精度有效地计算相关高斯。提出了一种缓解该问题的新方法，称为普通封顶。与之前发布的形式主义提供的那些（例如期望值恒等式和积分变换）不同，普通上限所带来的精度改进是通过可忽略的计算量和最少的编程来实现的。在顶部双电子密度的情况下，其精确计算的成本特别高，普通封盖构成了目前唯一可行的减少误差的方法。

更新日期：2024-09-03

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