TY - JOUR
T1 - Demonstration of the Gunnarsson-Lundqvist theorem and the multiplicity of potentials for excited states
AU - Li, Yu Qi
AU - Pan, Xiao Yin
AU - Li, Biao
AU - Sahni, Viraht
PY - 2012/3/21
Y1 - 2012/3/21
N2 - The Gunnarsson-Lundqvist (GL) theorem of density functional theory states that there is a one-to-one relationship between the density of the lowest nondegenerate excited state of a given symmetry and the external potential. As a consequence, knowledge of this excited state density determines the external potential uniquely. [The GL theorem is the equivalent for such excited states of the Hohenberg-Kohn (HK) theorem for nondegenerate ground states.] For other excited states, there is no equivalent of the GL or HK theorem. For these states, there thus exist multiple potentials that generate the excited-state density. We show, by example, the satisfaction that the GL theorem holds and the multiplicity of potentials for excited states.
AB - The Gunnarsson-Lundqvist (GL) theorem of density functional theory states that there is a one-to-one relationship between the density of the lowest nondegenerate excited state of a given symmetry and the external potential. As a consequence, knowledge of this excited state density determines the external potential uniquely. [The GL theorem is the equivalent for such excited states of the Hohenberg-Kohn (HK) theorem for nondegenerate ground states.] For other excited states, there is no equivalent of the GL or HK theorem. For these states, there thus exist multiple potentials that generate the excited-state density. We show, by example, the satisfaction that the GL theorem holds and the multiplicity of potentials for excited states.
UR - https://www.scopus.com/pages/publications/84859047097
U2 - 10.1103/PhysRevA.85.032517
DO - 10.1103/PhysRevA.85.032517
M3 - 文章
AN - SCOPUS:84859047097
SN - 1050-2947
VL - 85
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 3
M1 - 032517
ER -