ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Several third derivatives of the ground-state electronic energy E with respect to the electron number N and/or the external potential v, as defined in density-functional theory, are studied. These include the first derivatives of the hardness η. Legendre transforms of η[N,v] are constructed and corresponding Maxwell relations derived. Various new functions and relations are found. The derivative of the hardness with respect to the electron number at constant potential γ is studied numerically for atoms and positive ions, and suggested values are displayed and discussed. Recommended values of γ are positive for most spherical atoms, negative otherwise. Power series expansions of E(N) are not recommended for reasons given. Simple analytical representations are recommended instead.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.460491
Permalink