中文

Conventional Quantum Chemical Correlation Energy versus Density-Functional Correlation Energy

atom-ph 2008-02-03 v1 chem-ph 原子物理

摘要

We analyze the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both quantities are rigorously defined concepts; one finds that EcQCEcDFTE_c^{QC} \geq E_c^{DFT}. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approximate density functional correlation energies resulting from some popular correlation energy functionals are compared with the conventional quantum chemistry values.

关键词

引用

@article{arxiv.atom-ph/9509002,
  title  = {Conventional Quantum Chemical Correlation Energy versus Density-Functional Correlation Energy},
  author = {E. K. U. Gross and M. Petersilka and T. Grabo},
  journal= {arXiv preprint arXiv:atom-ph/9509002},
  year   = {2008}
}

备注

12 pages, Latex, no figures, to appear in "Density Functional Methods in Chemistry" (ACS series, 1996)