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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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Detalles Bibliográficos
Autores principales:	Hao, Yajiang, Inhester, Ludger, Hanasaki, Kota, Son, Sang-Kil, Santra, Robin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Crystallographic Association 2015
Materias:	SPECIAL TOPIC: BIOLOGY WITH X-RAY LASERS 2
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4711638/ https://www.ncbi.nlm.nih.gov/pubmed/26798806 http://dx.doi.org/10.1063/1.4919794

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