Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
Nowadays, the efficient exploitation of high-performance computing resources is crucial to extend the applicability of first-principles theoretical methods to the description of large, progressively more realistic molecular and condensed matter systems. This can be achieved only by devising effectiv...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Published: |
American Chemical Society
2017
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