对于量子系统的S^{e},P^{e}和D^{e}状态的高精度变量计算,明确相关的高斯函数:一个高效的算法
Toreniyaz Shomenov1, Sergiy Bubin1
1Department of Physics, Nazarbayev University, Astana 010000, Kazakhstan.
Physical review. E
|January 20, 2024
概括
本研究介绍了一种有效的算法,用于使用明确相关的高斯 (ECG) 基础集的量子少数粒子系统. 该方法显著提高了计算S,P和D状态的矩阵元素的速度.
科学领域:
- 量子力学就是量子力学.
- 计算化学是一种计算化学.
- 原子物理 原子物理
背景情况:
- 变量计算对于理解量子少数粒子系统至关重要.
- 显式相关的高斯 (ECG) 基数为这些计算提供了一个强大的方法.
- 对矩阵元素的高效计算是基于心电图的方法中已知的瓶.
研究的目的:
- 开发一个高效的算法,用于量子少数粒子系统的变量计算.
- 为了提高使用ECG基础集的矩阵元素计算的计算效率.
- 为了准确地描述S,P和D状态,即使在少数粒子系统中的平价.
主要方法:
- 使用了全粒子显式相关的高斯电图 (ECG) 基础集.
- 雇佣的基础函数是球形对称ECG和双极波的积分.
- 使用矩阵微积分计算开发了一个引导矩阵元素表达式及其导数的方案.
主要成果:
- 在对矩阵元素的数值计算效率方面实现了一到两次数量级的改进.
- 为基本矩阵元素提供了一套完整的公式.
- 成功执行了在特定的P和D状态下对Li,B和C原子的示例计算.
结论:
- 开发的算法为基于ECG的变量计算提供了显著的计算效率提升.
- 该方法有效地描述了S,P和D状态,在量子少数粒子系统中均等.
- 这些发现为原子和分子物理学中更复杂和更准确的计算铺平了道路.
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