Conventional Quantum Chemical Correlation Energy versus Density-Functional Correlation Energy

Content Provider	Semantic Scholar
Author	Petersilka, Martin Grabo, Tobias
Copyright Year	1995
Abstract	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 E QC c ≥ E DF T c. 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. Inroduction In quantum chemistry (QC), the exact correlation energy is traditionally defined as the difference between the exact total energy and the total selfconsistent Hartree-Fock (HF) energy:
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://arxiv.org/pdf/atom-ph/9509002v1.pdf
Language	English
Access Restriction	Open
Subject Keyword	Approximation algorithm Density functional theory Energy, Physics Fock space Functional theories of grammar Hartree–Fock method Numerical analysis Quantity quantum chemistry
Content Type	Text
Resource Type	Article