Challenges for Theory and Computation

Schwarz, K.

doi:10.3390/computation5040049

Computation

2017

DOI: 10.3390/computation5040049

|View full text |Cite

Challenges for Theory and Computation

K. Schwarz

Abstract: Abstract:The routinely made assumptions for simulating solid materials are briefly summarized, since they need to be critically assessed when new aspects become important, such as excited states, finite temperature, time-dependence, etc. The significantly higher computer power combined with improved experimental data open new areas for interdisciplinary research, for which new ideas and concepts are needed.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2022

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 21 publications

(29 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

LFDFT—A Practical Tool for Coordination Chemistry

Ramanantoanina

2022

Computation

View full text Add to dashboard Cite

The electronic structure of coordination compounds with lanthanide ions is studied by means of density functional theory (DFT) calculations. This work deals with the electronic structure and properties of open-shell systems based on the calculation of multiplet structure and ligand-field interaction, within the framework of the Ligand–Field Density-Functional Theory (LFDFT) method. Using effective Hamiltonian in conjunction with the DFT, we are able to reasonably calculate the low-lying excited states of the molecular [Eu(NO3)3(phenanthroline)2] complex, subjected to the Eu3+ configuration 4f6. The results are compared with available experimental data, revealing relative uncertainties of less than 5% for many energy levels. We also demonstrate the ability of the LFDFT method to simulate absorption spectrum, considering cerocene as an example. Ce M4,5 X-ray absorption spectra are simulated for the complexes [Ce(η8−C8H8)2] and [Ce(η8−C8H8)2][Li(tetrahydrofurane)4], which are approximated by the Ce oxidation states 4+ and 3+, respectively. The results showed a very good agreement with the experimental data for the Ce3+ compound, unlike for the Ce4+ one, where charge transfer electronic structure is still missing in the theoretical model. Therefore this presentation reports the benefits of having a theoretical method that is primarily dedicated to coordination chemistry, but it also outlines limitations and places the ongoing developmental efforts in the broader context of treating complex molecular systems.

show abstract

LFDFT—A Practical Tool for Coordination Chemistry

Ramanantoanina

2022

Computation

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Challenges for Theory and Computation

Cited by 1 publication

References 21 publications

LFDFT—A Practical Tool for Coordination Chemistry

LFDFT—A Practical Tool for Coordination Chemistry

Contact Info

Product

Resources

About