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DOI	10.1073/pnas.2017850118
	Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
	Perdew J.P.; Ruzsinszky A.; Sun J.; Nepal N.K.; Kaplan A.D.
发表日期	2021
ISSN	00278424
卷号	118 期号:4
英文摘要	Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin densities or total densities, which are sometimes observable. They can arise from soft modes of fluctuations (sometimes collective excitations) such as spin-density or charge-density waves at nonzero wavevector. In this sense, an approximate density functional for exchange and correlation that breaks symmetry can be more revealing (albeit less accurate) than an exact functional that does not. The examples discussed here include the stretched H2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory is used to show quantitatively that the static charge-density wave is a soft plasmon. More precisely, the frequency of a related density fluctuation drops to zero, as found from the frequency moments of the spectral function, calculated from a recent constraint-based wavevector- and frequency-dependent jellium exchange-correlation kernel. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Density functional theory (DFT); Jellium; Symmetry breaking
语种	英语
scopus关键词	article; crystal; density functional theory; excitation
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/180898
作者单位	Department of Physics, Temple University, Philadelphia, PA 19122, United States; Department of Chemistry, Temple University, Philadelphia, PA 19122, United States; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, United States
推荐引用方式 GB/T 7714	Perdew J.P.,Ruzsinszky A.,Sun J.,et al. Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories[J],2021,118(4).
APA	Perdew J.P.,Ruzsinszky A.,Sun J.,Nepal N.K.,&Kaplan A.D..(2021).Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories.Proceedings of the National Academy of Sciences of the United States of America,118(4).
MLA	Perdew J.P.,et al."Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories".Proceedings of the National Academy of Sciences of the United States of America 118.4(2021).