Sparse sampling approach to efficient ab initio calculations at finite temperature

Jia Li; Markus Wallcrberger; Naoya Chikano; Chia-Nan Yen; Emanuel Gull; Hiroshi Shinaoka

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Sparse sampling approach to efficient ab initio calculations at finite temperature

机译：有限温度下从头算有效的稀疏采样方法

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Efficient ab initio calculations of correlated materials at finite temperatures require compact representations of the Green's functions both in imaginary time and in Matsubara frequency. In this paper, we introduce a general procedure which generates sparse sampling points in time and frequency from compact orthogonal basis representations, such as Chebyshev polynomials and intermediate representation basis functions. These sampling points accurately resolve the information contained in the Green's function, and efficient transforms between different representations are formulated with minimal loss of information. As a demonstration, we apply the sparse sampling scheme to diagrammatic GW and second-order Green's function theory calculations of a hydrogen chain of noble gas atoms and of a silicon crystal.

机译：在有限温度下对相关材料进行有效的从头算计算，需要在假想时间和松原频率中紧凑地表示格林函数。在本文中，我们介绍了一种通用程序，该程序从紧凑的正交基表示形式（例如Chebyshev多项式和中间表示基函数）生成时间和频率上的稀疏采样点。这些采样点准确地解析了格林函数中包含的信息，并且可以以最小的信息损失制定不同表示形式之间的有效转换。作为演示，我们将稀疏采样方案应用于图解GW和稀有气体原子的氢链和硅晶体的二阶格林函数理论计算。

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《Physical review》 |2020年第3期|035144.1-035144.12|共12页
作者
Jia Li; Markus Wallcrberger; Naoya Chikano; Chia-Nan Yen; Emanuel Gull; Hiroshi Shinaoka;
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Department of Physics University of Michigan Ann Arbor Michigan 48109 USA;

Department of Physics Saitama University Saitama 338-8570 Japan;

Department of Physics University of Michigan Ann Arbor Michigan 48109 USA Center for Computational Quantum Physics The Flatiron Institute New York New York 10010 USA;

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机译：稀疏采样方法以有限温度有效的AB Initio计算

Sparse sampling approach to efficient ab initio calculations at finite temperature

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