Atomic structure calculations, partition function, and thermodynamic parameters for W LXXII and Au LXXVII

2018 ◽  
Vol 25 (9) ◽  
pp. 093303
Author(s):  
Narendra Singh ◽  
Arun Goyal
Keyword(s):  
Partition Function ◽  
Thermodynamic Parameters ◽  
Atomic Structure ◽  
Atomic Structure Calculations ◽  
Structure Calculations

scholarly journals Towards B-Spline Atomic Structure Calculations

Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 50
Author(s):  
Charlotte Froese Fischer
Keyword(s):  
Atomic Structure ◽  
Bound States ◽  
Virial Theorem ◽  
B Spline ◽  
B Splines ◽  
Self Consistent ◽  
History Of ◽  
Consistent Method ◽  
Atomic Structure Calculations ◽  
Structure Calculations

The paper reviews the history of B-spline methods for atomic structure calculations for bound states. It highlights various aspects of the variational method, particularly with regard to the orthogonality requirements, the iterative self-consistent method, the eigenvalue problem, and the related sphf, dbsr-hf, and spmchf programs. B-splines facilitate the mapping of solutions from one grid to another. The following paper describes a two-stage approach where the goal of the first stage is to determine parameters of the problem, such as the range and approximate values of the orbitals, after which the level of accuracy is raised. Once convergence has been achieved the Virial Theorem, which is evaluated as a check for accuracy. For exact solutions, the V/T ratio for a non-relativistic calculation is −2.

scholarly journals Atomic Structure Calculations and Study of Plasma Parameters of Al-Like Ions

Atoms ◽  
2016 ◽  
Vol 4 (3) ◽  
pp. 22 ◽  
Author(s):  
Arun Goyal ◽  
Indu Khatri ◽  
Avnindra Singh ◽  
Man Mohan ◽  
Rinku Sharma ◽  
...  
Keyword(s):  
Atomic Structure ◽  
Plasma Parameters ◽  
Atomic Structure Calculations ◽  
Structure Calculations

Relativistic atomic structure calculations and study of plasma parameters for Na-like Se XXIV

2019 ◽  
Vol 26 (6) ◽  
pp. 062704 ◽  
Author(s):  
A. K. Singh ◽  
Dishu Dawra ◽  
Mayank Dimri ◽  
Alok K. S. Jha ◽  
Man Mohan
Keyword(s):  
Atomic Structure ◽  
Plasma Parameters ◽  
Atomic Structure Calculations ◽  
Structure Calculations

scholarly journals Numerical Procedures for Relativistic Atomic Structure Calculations

Atoms ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 85
Author(s):  
Charlotte Froese Fischer ◽  
Andrew Senchuk
Keyword(s):  
Variational Methods ◽  
Atomic Structure ◽  
Finite Differences ◽  
Heavy Elements ◽  
Transition Rates ◽  
Numerical Accuracy ◽  
Hartree Fock ◽  
Atomic Structure Calculations ◽  
Structure Calculations

Variational methods are used extensively in the calculation of transition rates for numerous lines in a spectrum. In the GRASP code, solutions of the multiconfiguration Dirac–Hartree–Fock (MCDHF) equations that optimize the orbitals are represented by numerical values on a grid using finite differences for integration and differentiation. The numerical accuracy and efficiency of existing procedures are evaluated and some modifications proposed with heavy elements in mind.

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