基于Gutzwiller多体波函数的原子固体相的初始计算
Zhuo Ye1, Jun Liu2, Yong-Xin Yao3
1Ames National Laboratory, Ames National Laboratory - US DOE, Ames, Iowa 50011, United States, Ames, Iowa, 50011-3020, UNITED STATES.
概括
我们介绍了两种先进的计算方法,即相关矩阵重规范化理论 (CMRT) 和Gutzwiller联梯度最小化 (GCGM),用于研究晶. 与CMRT和DFT相比,GCGM在预测总能量方面提供了更高的准确性.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 计算量子化学 计算量子化学
背景情况:
- 精确的晶相理论建模对于理解极端条件下的材料至关重要.
- 像密度函数理论 (DFT) 这样的现有方法经常与强大的电子相关性效应作斗争.
- 最初的多体方法提供了一条通往更高准确度的道路,但在计算上可能很苛刻.
研究的目的:
- 用两种基于Gutzwiller的初始方法研究原子的晶体相.
- 为了比较关联矩阵重规范化理论 (CMRT) 和Gutzwiller结合梯度最小化 (GCGM) 的准确性和计算效率.
- 将这些方法与量子蒙特卡洛 (QMC) 和DFT结果进行比较.
主要方法:
- 使用Gutzwiller波函数应用相关矩阵重规范化理论 (CMRT) 的应用.
- 基于Gutzwiller波函数的Gutzwiller合梯度最小化 (GCGM) 的应用.
- 与量子蒙特卡洛 (QMC) 和密度函数理论 (DFT) 结果进行比较.
主要成果:
- 对于晶,CMRT和GCGM都提供了比DFT更准确的结果.
- GCGM系统地捕获了比CMRT更多的相关能量,从而改善了总能量的预测.
- 纳入LDA相关性能量 (CMRT+Ec) 增强了CMRT与QMC结果的一致性.
结论:
- CMRT和GCGM是研究结晶等相关电子系统的 robust ab initio 方法.
- 对于总能量的计算,GCGM在准确性方面比CMRT显著提高.
- 这些基于Gutzwiller的方法为实证参数化和计算上昂贵的技术提供了可行的替代方案.
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