Calculating the Lifetimes of Metastable States with Complex Density Functional Theory.
Among other applications, complex absorbing potentials (CAPs) have proven to be useful tools in the theory of metastable states. They facilitate the conversion of unbound states of a finite lifetime into normalized bound states with a complex energy. Adding CAPs to a conventional Hamiltonian turns it into a non-Hermitian operator. Recently, we introduced a complex density functional theory (CODFT) that extends the Kohn-Sham method to the realm of non-Hermitian systems. Here, we combine CAPs with CODFT and present the first application of CODFT to metastable systems. In particular, we consider the negative ions of the beryllium atom and the nitrogen molecule. Using conventional exchange-correlation functionals as functionals of a complex density, the resonance positions and the resonance lifetimes are obtained, and they are in line with the findings of other studies.
Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
Yongxi
Y
Zhou
Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
Matthias
M
Ernzerhof
complex-valued density; density functional theory; finite lifetime; metastable states; non-Hermitian Hamiltonians