Density-functional calculations for doubly excited states of He, and

Abstract

More than 200 low-lying and moderately high-lying doubly excited states ( 1

The Singlet Doubly Excited (nl)<sup>2</sup> (n ≤ 7) States of He-Like Systems up to Z=10 and the Effect of Screen Constant (α) on the Nuclear Charge (Z)

“…In Table 8 As regards the (nd 2 ) 1 G e levels, comparison shows also a good agreement with variational Hylleraas results of Biaye [36] density functional-theory results of Roy et al [34] and time-dependant perturbation theory results of Ray and Mukherjee [37]. A very good agreement is also noted between our results and that of Diehl [35].…”

“…In Table 7, we compare our results with those of Ivanov [33] using double sum method over the complete hydrogen spectrum, A. K. Roy [34] using density functional-theory results, S. Diehl [35]. With available experimental result of Li + obtained and for also doubly excited states we see excellent agreement between our values and those of Sakho [31] for the (np 2 ) 1 D e state.…”

Understanding of the Switching Mechanism of a Pt/Ni-Doped SrTiO3 Junction via Current–Voltage and Capacitance–Voltage Measurements

“…The calculation of atomic excited states within the work-function formalism [39][40][41][42][43][44]36] and its GPS implementation [45,51] has been presented in detail previously and will not be repeated here. In the following therefore we present only a brief overview of it while addressing the essential problems associated with the excited state DFT and some recent developments in this direction.…”

“…The resulting KS-type differential equation was numerically solved in the usual self-consistent manner exploiting the Numerov-type finite difference (FD) scheme. Within a single-determinantal approach, this has been shown to deliver fairly accurate results for various multiply excited states of closed-and open-shell many-electron atoms and ions, e.g., the low and high as well as the valence and core excitations, bound and autoionizing states, the satellite states, etc ( [39][40][41][42][43][44], and the references therein). However, because of the Coulomb singularity at r = 0 and the long-range −1/r behaviour, the FD schemes for the radial discretization often requires significantly larger number of grid points to achieve reasonable accuracy even for the ground states and are therefore not feasible for the highlying Rydberg states.…”

The1Poresonant states of LiII between the N = 2 and 3 thresholds

“…Accurate measurements on several members of the 1 P o Li + ( 2 (0,1) + n , 3 (1,1) + n ) ion have been made [7,8,9]. On the theoretical side, some resonances have been studied by the complex rotation method [10], the diagonalization approximation [11], the pseudo-potential-Feshbach method [12], the saddle-point complex-rotation method [13],the variation method with combining Hylleraas and incomplete hydrogenic wave functions [15], the density-functional method [14], the R-matrix method [7,8,9] , the saddle-point complex rotation method [16], and the SCUNC method [17]. …”