@article {2688, title = {Are the Unconventional Density Variations Really Unconventional?}, journal = {Int. J. Quantum Chem.}, volume = {109}, number = {14}, year = {2009}, note = {ISI Document Delivery No.: 507VUTimes Cited: 0Cited Reference Count: 36Zhang, Yu Adam Wang, Yan Alexander6th Congress of the International-Society-for-Theoretical-Chemical-PhysicsJUL 19-24, 2008Vancouver, CANADAInt Soc Theoret Chem PhysSp. Iss. SI}, month = {Nov}, pages = {3199-3216}, type = {Proceedings Paper}, abstract = {

Based on numerical evidence and theoretical arguments, we demonstrate that the unconventional density variations are not really unconventional and should be included in the density variational domain of any ground-state density. As a result, Lieb\’s Theorem 3.10 (Lieb, Int J Quantum Chem 1983, 24, 243) is reconfirmed. More specifically, the energy variation delta E-v is of order higher than linear order of the density variation delta n(r) about the ground-state density n(0)(r) of a system with a fixed number of electrons in Hilbert space, whereas delta E-v is of linear order of delta n(r) about the ground-state density of a system with a varied number of electrons in Fock space. The unconventional density variations are not the cause for the linear-order behavior of delta E-v in Fock space and the derivative discontinuity of the total energy. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 3199-3216, 2009

}, keywords = {AMPLITUDES, ATOMIC IONS, density functional theory, density variation, DERIVATIVE, DIFFERENTIAL-EQUATION, DISCONTINUITIES, functional derivative, functional differentiability, functional theory, POTENTIALS, STATE CORRELATION ENERGIES}, isbn = {0020-7608}, url = {://000270884200005}, author = {Y. A. Zhang and Y. A. Wang*} }