scholarly journals Analysis of knowledge-based protein-ligand potentials using a self-consistent method

2008 ◽  
Vol 9 (4) ◽  
pp. 765-775 ◽  
Author(s):  
J. Shimada ◽  
A.V. Ishchenko ◽  
E.I. Shakhnovich
Keyword(s):  
Knowledge Based ◽  
Self Consistent ◽  
Consistent Method ◽  
Analysis Of Knowledge

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.

Self-Consistent Method Using a Propagator

2004 ◽  
pp. 87-96 ◽  
Author(s):  
Motoichi Ohtsu ◽  
Kiyoshi Kobayashi
Keyword(s):  
Self Consistent ◽  
Consistent Method

Estimation of dispersion in estuaries by a self-consistent method

1985 ◽  
Vol 21 (2) ◽  
pp. 257-272
Author(s):  
D.J. Gunn ◽  
O. Yenigun
Keyword(s):  
Self Consistent ◽  
Consistent Method
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