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3 results for “many-body expansion”
Raw data to "Series expansions in closed and open quantum many-body systems with multiple quasiparticle types"
<p>This collection of data is complementary to the publication "Series expansions in closed and open quantum many-body systems with multiple quasiparticle types", Lea Lenke, Andreas Schellenberger, Kai Phillip Schmidt, <a href="https://arxiv.org/abs/2302.01000">arXiv:2302.01000</a> (<a href="https://arxiv.org/abs/2302.01000">https://arxiv.org/abs/2302.01000</a>).</p> <p>It contains all data used for Figure 2 given in the file `Figure_2_complementary_data.yaml` and all needed data to recalculate the energies of the visualized modes in the files `Figure_2_coefficients_expectation_values.yaml` and `Figure_2_broad_signum_coefficients_expectation_values.yaml`.</p> <p>For the last two files, we used a program to calculate the coefficients. The source code for coefficient calculation is openly available under GitHub (<a href="https://github.com/FAU-kpslab/pcstpp_CoefficientGenerator">https://github.com/FAU-kpslab/pcstpp_CoefficientGenerator</a>) including configuration files to reproduce the coefficients given here.</p> <p>All files are self-consistent, for further information we recommend the comments directly in the files.</p> <p>For further details on the used method pcst<sup>++ </sup>and discussion of the results we refer to the linked publication.</p> <p>If any question may arise, you are highly welcome to contact us (see e.g. contact information on the publication).</p>
Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
<p>This data set accompanies the publication "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"</p> <p>It contains:</p> <p>- xyz files of all considered molecular structures.</p> <p>- PyADF input scripts for running the eb-MBE and db-MBE calculations.</p> <p>- raw results data from the eb-MBE and db-MBE calculations</p> <p>- Jupyter notebooks for generating the plots and tables</p>
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
<p>Dataset of transition metal complex structures in .xyz file format, computed and predicted energies in comma delimited format, model information in JSON format, and the Mathematica script for uncertainty analysis for associated manuscript.</p>
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