Towards near-term quantum simulation of materials

Overview of data provided in support of Towards near-term quantum simulation of materials

Contents of this folder:

• `analyse_materials_results.py`: script used to generate the summary tables and figures presented in the manuscript. 
• `towards_quantum_simulation_data`: raw data used and produced when studying various 3D materials.
• `towards_quantum_simulation_analysis`: tables (in `.tex` format) and figures (as PDFs) presented in the manuscript.

The contents of `towards_quantum_simulation_analysis` were generated by `analyse_materials_results.py`, 
i.e. the user need not run the script to produce the output files. 
Users can generate these analyses directly by running ```python analyse_materials_results.py```, 
though note the following packages will first need to be installed:

• `pandas >= 1.2.3`
• `numpy >= 1.23`
• `seaborn >= 0.11.1`
• `lfig >= 0.1.3`
• `matplotlib > 3.7.0`

Included data
Within `towards_quantum_simulation_data`, there are subfolders 
for each of the materials described in the manuscript, i.e. `SrVO3`, `GaAs`, `H3S`, `Si`, `Li2CuO2`.

Within each material's folder are further subfolders for the `hamiltonian` and `encoding` used to represent the material, as well as subfolders for each of the `algorithms` studied. 

• `hamiltonian`: files which specify the Hamiltonian for the material under study. There are a number of files
  • `interactions.json` Hamiltonian terms in terms of Majorana monomials.
  • `map_majorana_to_mode.json` keys are Majorana indices; values are the mode index to which they are associated.
  • `map_mode_to_group.json` keys are mode indices; values are the group (or site) index to which they are associated. 
  • `map_group_to_position.json` keys are group indices; values are the corresponding 3D Cartesian coordinates of the lattice used to represent the material. 
  • `stage_data.json` contains key/value pairs of any other fields of interest.
• `encoding` files which specify the fermionic encoding which is customised for the material under study.
  • `encoding.json` which details the edges of the hybrid compact encoding described in Section VI of the supplementary material.
  • `precompiler.json` contains all the information which permits the encoding construction, including the Hamiltonian terms  (`_interactions`) which match those in `hamiltonian/interactions.json`.
    • The same mappings as present in the Hamiltonian data(a.g. `map_group_to_position`).
  • `stage_data.json` contains key/value pairs of any other fields of interest.
• `algorithms` contains subfolders for each of the algorithms desribed in the manuscript
  • Those explored for circuits depths:
    • `TDSSplitTermsPriorityCircuitDepth` (TDS in the manuscript)
    • `TDSSplitTermsPriorityCircuitDepthNoSwapNetwork` (TDS\*)
    • `VQESplitTerms` (VQE)
    • `VQESplitTermsNoSwapNetwork` (VQE*)
  • each of which contain the files, inside the `circuitry` folder:
    • `circuit_terms.csv`, which lists each individual term, together with their Pauli string and rotation angle, required to construct the corresponding quantum circuit 
    • `circuit_layers_to_implement.csv` groups the same terms into layers to achieve parallelism in the circuit.
    • `stage_data.json` contains key/value pairs of any other fields of interest.
  • and those used to compose measurement layers, as outlined in Section VII D of the supplementary material:
    • `MeasurementCommutativity` 
    • `MeasurementNaiveQubitwise`
    • `MeasurementNonCrossing`
  • each of which contain the files, inside the `compilation` folder:
    • `layers.csv` lists the terms which may be measured simultaneously to achieve the  measurement strategies shown in Table S14.
    • `stage_data.json` contains key/value pairs of any other fields of interest.

CSV files

In `towards_quantum_simulation_data`, there are unified CSV files containing the results of applying the procedures described in the manuscript to the target materials.

• `circuit_costs.csv`: results of running the circuit compiler described in the manuscript.
• `measurements.csv`: results of running the measurement compiler described in the manuscript.

These CSVs are used in the analysis script `analyse_materials_results.py` to produce the figures and tables presented in the manuscript.