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  • 标题:Geometric Derivation of the Stress Tensor of the Homogeneous Electron Gas
  • 本地全文:下载
  • 作者:Jianmin Tao ; Giovanni Vignale
  • 期刊名称:Computation
  • 电子版ISSN:2079-3197
  • 出版年度:2017
  • 卷号:5
  • 期号:2
  • 页码:28
  • DOI:10.3390/computation5020028
  • 语种:English
  • 出版社:MDPI Publishing
  • 摘要:The foundation of many approximations in time-dependent density functional theory (TDDFT) lies in the theory of the homogeneous electron gas. However, unlike the ground-state DFT, in which the exchange-correlation potential of the homogeneous electron gas is known exactly via the quantum Monte Carlo calculation, the time-dependent or frequency-dependent dynamical potential of the homogeneous electron gas has not been known exactly, due to the absence of a similar variational principle for excited states. In this work, we present a simple geometric derivation of the time-dependent dynamical exchange-correlation potential for the homogeneous system. With this derivation, the dynamical potential can be expressed in terms of the stress tensor, offering an alternative to calculate the bulk and shear moduli, two key input quantities in TDDFT.
  • 关键词:time-dependent DFT; dynamical exchange-correlation potential; homogeneous electron gas; stress tensor; bulk modulus; shear modulus time-dependent DFT ; dynamical exchange-correlation potential ; homogeneous electron gas ; stress tensor ; bulk modulus ; shear modulus
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