Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel

被引:19
|
作者
LeBlanc, James P. F. [1 ]
Chen, Kun [2 ]
Haule, Kristjan [3 ]
Prokofev, Nikolay V.
Tupitsyn, Igor S. [4 ]
机构
[1] Mem Univ Newfoundland, Dept Phys & Phys Oceanog, St John, NF A1B 3X7, Canada
[2] Flatiron Inst, Ctr Computat Quantum Phys, 162 Fifth Av, New York, NY USA
[3] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
[4] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA
基金
加拿大自然科学与工程研究理事会;
关键词
DENSITY-FUNCTIONAL THEORY;
D O I
10.1103/PhysRevLett.129.246401
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and momentum resolved finite temperature response directly in the real frequency domain using a series of connected Feynman diagrams. The data for charge response at moderate electron density are used to extract the frequency dependence of the exchange-correlation kernel at finite momenta and temperature. These results are as important for development of the time-dependent density functional theory for materials dynamics as ground state energies are for the density functional theory.
引用
收藏
页数:5
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