Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches

In this work we implement the real-time time-dependent block-orthogonalized Manby-Miller embedding (rt-BOMME) approach alongside our previously developed real-time frozen density embedding time-dependent density functional theory (rt-TDDFT-in-DFT FDE) code, and investigate these methods’ performance...

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Detalles Bibliográficos
Autores principales: De Santis, Matteo, Vallet, Valérie, Gomes, André Severo Pereira
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8919347/
https://www.ncbi.nlm.nih.gov/pubmed/35295974
http://dx.doi.org/10.3389/fchem.2022.823246

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8919347/
https://www.ncbi.nlm.nih.gov/pubmed/35295974
http://dx.doi.org/10.3389/fchem.2022.823246

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