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Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbital...
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| Publicado no: | Struct Dyn |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Crystallographic Association
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4711638/ https://ncbi.nlm.nih.gov/pubmed/26798806 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4919794 |
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