New Emergent Quantum States of Matter at High Pressure

Lead Research Organisation: King's College London
Department Name: Physics

Abstract

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Description We have now developed the method outined in the proposal to calculate forces within DFT+DMFT, and are able to relax structures under high pressure where
correlations effects are large.
Exploitation Route The formalism has been implemented in the UK CASTEP
software. We will apply for further funding to finalize the integration such that the UK community can exploit this new advance (quite unique in the world and provides an edge to the UK).
Sectors Electronics

Energy
 
Title Example input and output files for transferrin calculations 
Description Example input and output files for transferrin calculations 
Type Of Material Database/Collection of data 
Year Produced 2022 
Provided To Others? Yes  
URL https://figshare.com/articles/dataset/Example_input_and_output_files_for_transferrin_calculations/19...
 
Title Input files and results 
Description This is the dataset of the manuscript: "Many body study of iron(III) bound human serum transferrin" 
Type Of Material Database/Collection of data 
Year Produced 2022 
Provided To Others? Yes  
URL https://figshare.com/articles/dataset/Input_files_and_results/19161926
 
Description CdSe_Zhang2017.py is a python file that reproduces the results obtained by Zhang et al in:https://doi.org/10.1007/s12274-017-1814-xray_trace.py is a simple example of a ray tracing calculation using the pvtrace module availble at:https://github.com/danieljfarrell/pvtrace 
Type Of Technology Software 
Year Produced 2021 
Open Source License? Yes  
URL https://figshare.com/articles/software/Tar_file_of_code_and_examples/16720306