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Tagged with density-functional-theory convergence
2 questions
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Does energy decrease with basis set size in density functional theory?
Based on the variational principle, one might expect that the ground state energy of a density functional theory (DFT) calculation will decrease as the basis set size increases. (As I understand it, ...
- 375
5
votes
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answer
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Discretization of Classical Density Functional Theory (CDFT) problems
I formulate questions about ion densities in biological and materials problems using Classical Density Functional Theory, as in this paper which is also on the arXiv. The discretization in that paper ...
- 4,279