Accurate and efficient computation of optical absorption spectra of molecular crystals: the case of the polymorphs of roy
When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the excitations accurately can be computationally prohibitive due...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2021
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