A self-consistent method for solving ion diffusion and mobility coefficients

2021 ◽  
Vol 28 (10) ◽  
pp. 103503
Author(s):  
Wen-Hua Wang ◽  
Shu-Xia Zhao ◽  
Zhong-Ling Dai
Keyword(s):  
Ion Diffusion ◽  
Self Consistent ◽  
Consistent Method

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.

Sign in / Sign up

Export Citation Format

Share Document