Functions/Subroutines | |
| real(real64) function | qedse_pyykkoe (k1, k2) |
Calculates (k1, k2) matrix element of the effective local QED self-energy potential [Pyykkö & Zhao, 2003]. More... | |
Function/Subroutine Documentation
◆ qedse_pyykkoe()
| real(real64) function grasp_rciqed_qed_pyykkoe::qedse_pyykkoe | ( | integer | k1, |
| integer | k2 | ||
| ) |
Calculates (k1, k2) matrix element of the effective local QED self-energy potential [Pyykkö & Zhao, 2003].
Returns the value of the matrix element for the specified orbital pair (k1, k2).
It is assumed that the self-energy correction is given by a simple central scalar potential \( V(r) = B \exp(-\beta r^2) \). Pyykkö & Zhao then parametrize and fit the \(B\) and \(\beta\) values for \(Z\)-dependecy:
\[ B = b_0 + b_1 \cdot Z + b_2 \cdot Z^2, \quad \beta = \beta_0 + \beta_1 \cdot Z + \beta_2 \cdot Z^2 \]
The values for the parameters are listed in Table 2. of the reference.
The code is based on the implementation in GRASP92 by Christian Thierfelder, Peter Schwerdtfeger and Lukáš Félix Pašteka.
References
- [Pyykkö & Zhao, 2003] Pyykkö and Zhao, J.Phys.B 36, 1469 (2003)
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