.png){kind=icon}
返回
Simple implementation of complex functionals: Scaled self-consistency
.png){kind=icon}
OA
AI
DOI：10.1063/1.2715567.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We explore and compare three approximate schemes allowing simple implementation of complex density functionals by making use of self-consistent implementation of simpler functionals: (i) post-local-density approximation (LDA) evaluation of complex functionals at the LDA densities (or those of other simple functionals) (ii) application of a global scaling factor to the potential of the simple functional, and (iii) application of a local scaling factor to that potential. Option (i) is a common choice in density-functional calculations. Option (ii) was recently proposed by Cafiero and Gonzalez [Phys. Rev. A 71, 042505 (2005)]. We here put their proposal on a more rigorous basis, by deriving it, and explaining why it works, directly from the theorems of density-functional theory. Option (iii) is proposed here for the first time. We provide detailed comparisons of the three approaches among each other and with fully self-consistent implementations for Hartree, local-density, generalized-gradient, self-interaction corrected, and meta-generalized-gradient approximations, for atoms, ions, quantum wells, and model Hamiltonians. Scaled approaches turn out to be, on average, better than post approaches, and unlike these also provide corrections to eigenvalues and orbitals. Scaled self-consistency thus opens the possibility of efficient and reliable implementation of density functionals of hitherto unprecedented complexity. (c) 2007 American Institute of Physics.
Keyword:
GENERALIZED GRADIENT APPROXIMATION
NOBEL LECTURE
DENSITY
ACCURATE
MODEL
POTENTIALS
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
暂无机构信息
引用论文
.png){kind=icon}
分享收藏Striatal Dopamine Release after Amphetamine or Nerve Degeneration Revealed by Rotational Behaviour旋转行为揭示苯丙胺或神经变性后的纹状体多巴胺释放
PREAI
分享收藏
分享收藏Modulation of cell viability, oxidative stress, calcium homeostasis, and voltage- and ligand-gated ion channels as common mechanisms of action of (mixtures of) non-dioxin-like polychlorinated biphenyls and polybrominated diphenyl ethers细胞活力，氧化应激，钙稳态以及电压和配体门控离子通道的调节是非二恶英样多氯联苯和多溴二苯醚 (混合物) 的常见作用机制
PREAI
分享收藏Diagnostic and Statistical Manual of Mental Disorders, 5th Edition, and Clinical Utility精神疾病诊断与统计手册第5版及临床应用
PREAI
分享收藏
查看更多内容