Predictive Mixing for Density Functional Theory (and Other Fixed-Point Problems)
Density functional theory calculations use a significant fraction of current supercomputing time. The resources required scale with the problem size, the internal workings of the code, and the number of iterations to convergence, with the latter being controlled by what is called "mixing"....
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| Published in: | Journal of chemical theory and computation Vol. 17; no. 9; p. 5715 |
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| Main Author: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
14.09.2021
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| ISSN: | 1549-9626, 1549-9626 |
| Online Access: | Get more information |
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