对于相对主义的两组件方法的通用Foldy-Wouthuysen转换:对两组件哈密尔顿的系统分析
Nobuki Inoue1, Yoshihiro Watanabe1, Haruyuki Nakano1
1Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka, Japan.
Journal of computational chemistry
|November 24, 2023
概括
一般化的Foldy-Wouthuysen转换 (GFW) 统一了相对论的两个组成部分的方法,使得系统的分类和新方法的推导. 原子离子中的能量错误被归类,包括一个新的"图像差异错误 (PDE)".
科学领域:
- 量子化学 是一个量子化学.
- 相对论量子力学相对论量子力学
- 原子物理 原子物理
背景情况:
- 二元相对论方法对于准确的电子结构计算至关重要.
- 现有的方法缺乏统一的分类和导出框架.
- 迪拉克哈密尔顿式需要转换来实现实际的二元近似.
研究的目的:
- 引入通用的Foldy-Wouthuysen (GFW) 转换作为一个统一的框架.
- 系统地分类和推导相对论的两部分方法.
- 分析和分类原子系统中的数值能量误差.
主要方法:
- 开发和应用了通用的Foldy-Wouthuysen (GFW) 变换.
- 系统地推导出新的二元相对论方法.
- 适用于类似和类似的离子.
- 将数值能量错误分为四种类型的分类,包括新的"图像差异错误" (PDE).
主要成果:
- 在GFW转换统一了四种现有的方法 (GFW(UN),GFW(N1),GFW(N2),GFW(N3).
- 它提供了一种系统的方法来分类所有已知的双组件方法.
- 成功地推导出了新的双组件方法.
- 为多电子系统建立了一个全面的能量误差分类.
结论:
- GFW转换为相对论的二元量子化学提供了一个强大的,通用的工具.
- 它有助于系统地开发和理解各种接近方案.
- 建立的错误分类有助于评估相对论计算的准确性.
相关概念视频
Reduced Mass Coordinates: Isolated Two-body Problem
1.3K
In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
1.3K
Equations of Motion: Rectangular Coordinates and Cylindrical Coordinates
325
Understanding the motion of particles is a fundamental aspect of classical mechanics, and the choice of the coordinate system plays a pivotal role in unraveling the complexities of their dynamics.
When a particle moves relative to an inertial frame, the equations of motion can be expressed using rectangular components. If the motion is confined to the x-y plane, the equations having the x and y coordinates only can be used to simplify the mathematical representation.
However, when particles...
When a particle moves relative to an inertial frame, the equations of motion can be expressed using rectangular components. If the motion is confined to the x-y plane, the equations having the x and y coordinates only can be used to simplify the mathematical representation.
However, when particles...
325
Woodward–Hoffmann Selection Rules and Microscopic Reversibility
3.1K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.1K
Equation of Rotational Dynamics
8.3K
Angular variables are introduced in rotational dynamics. Comparing the definitions of angular variables with the definitions of linear kinematic variables, it is seen that there is a mapping of the linear variables to the rotational ones. Linear displacement, velocity, and acceleration have their equivalents in rotational motion, which are angular displacement, angular velocity, and angular acceleration. Similar to the rotational variables, a mapping exists from Newton's second law of motion...
8.3K
Symmetry in Maxwell's Equations
3.4K
Once the fields have been calculated using Maxwell's four equations, the Lorentz force equation gives the force that the fields exert on a charged particle moving with a certain velocity. The Lorentz force equation combines the force of the electric field and of the magnetic field on the moving charge. Maxwell's equations and the Lorentz force law together encompass all the laws of electricity and magnetism. The symmetry that Maxwell introduced into his mathematical framework may not be...
3.4K
Two-Dimensional Force System
916
A two-dimensional system in mechanical engineering involves the analysis of motion and forces in a plane. A two-dimensional force vector can be resolved into its components as:
916


