Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physical Sciences and Mathematics
Quantal Density Functional Theory: Wave Function Arbitrariness Of The Noninteracting Fermion Model, Viraht Sahni, Marlina Slamet
Quantal Density Functional Theory: Wave Function Arbitrariness Of The Noninteracting Fermion Model, Viraht Sahni, Marlina Slamet
Physics Faculty Publications
In quantal density functional theory (Q-DFT), the mapping from either a ground or excited state of the interacting system to one of noninteracting fermions with equivalent density is such that the state of the latter model S system is arbitrary. Thus, in principle, there are an infinite number of local (multiplicative) effective potential energy functions that can reproduce the density of the interacting system. In the present work, we note that there is also an arbitrariness in the wave function of the model fermions when the S system is constructed in an excited state. Different wave functions lead to the …
Quantal Density Functional Theory Of Excited States, Viraht Sahni, Lou Massa, Ranbir Singh, Marlina Slamet
Quantal Density Functional Theory Of Excited States, Viraht Sahni, Lou Massa, Ranbir Singh, Marlina Slamet
Physics Faculty Publications
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with examples. The theory further provides a new framework for calculations of atomic excited states including multiplet structure.