Combining embedded mean-field theory with linear-scaling density-functional theory
We demonstrate the capability of embedded mean-field theory (EMFT) within the linear-scaling density-functional-theory code ONETEP, which enables DFT-in-DFT quantum embedding calculations on systems containing thousands of atoms at a fraction of the cost of a full calculation. We perform simulations...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2019
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