scholarly journals Electron Correlations in Local Effective Potential Theory

Computation ◽  
2016 ◽  
Vol 4 (3) ◽  
pp. 30 ◽  
Author(s):  
Viraht Sahni ◽  
Xiao-Yin Pan ◽  
Tao Yang
Author(s):  
Tim Gould ◽  
Leeor Kronik

Two important extensions of Kohn-Sham (KS) theory are generalized KS theory and ensemble KS theory. The former allows for non-multiplicative potential operators and greatly facilitates practical calculations with advanced, orbital-dependent functionals. The latter allows for quantum ensembles and enables the treatment of, e.g., open systems and excited states. Here, we combine the two extensions, both formally and practically, first via an exact yet complicated formalism, then via a computationally tractable variant that involves a controlled approximation of ensemble "ghost interactions" by means of an approach inspired by optimized effective potential theory. The resulting formalism is illustrated using selected examples. This opens the door to the application of generalized KS theory in more challenging quantum scenarios and to the improvement of ensemble theories for the purpose of practical and accurate calculations.<br>


2001 ◽  
Vol 81 (10) ◽  
pp. 1547-1555 ◽  
Author(s):  
V. A. Yerokhin ◽  
A. N. Artemyev ◽  
V. M. Shabaev ◽  
M. M. Sysak ◽  
O. M. Zherebtsov ◽  
...  

2006 ◽  
Vol 30 ◽  
pp. 249-261 ◽  
Author(s):  
Andreas K Theophilou ◽  
Petros G Papaconstantinou ◽  
Vitaly Glushkov

Atoms ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 86
Author(s):  
Anand Bhatia ◽  
Richard Drachman

Polarizabilities and hyperpolarizabilities, α1, β1, γ1, α2, β2, γ2, α3, β3, γ3, δ and ε of hydrogenic systems have been calculated in the presence of a Debye–Huckel potential, using pseudostates for the S, P, D and F states. All of these converge very quickly as the number of terms in the pseudostates is increased and are essentially independent of the nonlinear parameters. All the results are in good agreement with the results obtained for hydrogenic systems obtained by Drachman. The effective potential seen by the outer electron is −α1/x4 + (6β1 − α2)/x6 + higher-order terms, where x is the distance from the outer electron to the nucleus. The exchange and electron–electron correlations are unimportant because the outer electron is far away from the nucleus. This implies that the conventional variational calculations are not necessary. The results agree well with the results of Drachman for the screening parameter equal to zero in the Debye–Huckel potential. We can calculate the energies of Rydberg states by using the polarizabilities and hyperpolarizabilities in the presence of Debye potential seen by the outer electron when the atoms are embedded in a plasma. Most calculations are carried out in the absence of the Debye–Huckel potential. However, it is not possible to carry out experiments when there is a complete absence of plasma at a particular electron temperature and density. The present calculations of polarizabilities and hyperpolarizabilities will provide accurate results for Rydberg states when the measurements for such states are carried out.


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