microsoft/qdk
Publicmirrored fromhttps://github.com/microsoft/qdkAvailable
samples/estimation/df-chemistry/README.md
44lines · modecode
| 1 | # Resource Estimation for Double-factorized Chemistry |
| 2 | |
| 3 | In this sample we evaluate the physical resource estimates of using the so-called double-factorized qubitization algorithm described in [[Phys. Rev. Research 3, 033055 (2021)](https://doi.org/10.1103/PhysRevResearch.3.033055)] to calculate the energy of a user provided Hamiltonian to chemical accuracy of 1 mHa. |
| 4 | |
| 5 | The Hamiltonian is provided as an FCIDUMP file that is available on your machine or can be downloaded via an HTTPS URL. |
| 6 | |
| 7 | ```text |
| 8 | usage: chemistry.py [-h] [-f FCIDUMPFILE] |
| 9 | |
| 10 | Double-factorized chemistry sample |
| 11 | |
| 12 | options: |
| 13 | -h, --help show this help message and exit |
| 14 | -f FCIDUMPFILE, --fcidumpfile FCIDUMPFILE |
| 15 | Path to the FCIDUMP file describing the Hamiltonian |
| 16 | -p [PARAMSFILE ...], --paramsfile [PARAMSFILE ...] |
| 17 | Optional parameter files to use for estimation |
| 18 | ``` |
| 19 | |
| 20 | For example, the following command will download the FCIDUMP file `n2-10e-8o` to the working folder and run resource estimation for it: |
| 21 | |
| 22 | ```shell |
| 23 | chemistry.py -f https://aka.ms/fcidump/n2-10e-8o |
| 24 | ``` |
| 25 | |
| 26 | After that, you can pass the path to the downloaded file to the script instead: |
| 27 | |
| 28 | ```shell |
| 29 | chemistry.py -f n2-10e-8o |
| 30 | ``` |
| 31 | |
| 32 | By default, physical resources are estimates for a Majorana based qubit with 10⁻⁶ error rates (`qubit_maj_ns_e6`), a Floquet code QEC scheme. The error budget is set to 0.01 to reach the required chemical accuracy of 1 mHa. The `-p` program argument can be used to load other resource estimation parameters, specified in JSON files. The JSON files can either contain a JSON object for one configuration, or an array of JSON objects for multiple configurations. Make sure to set the error budget to 0.01 to guarantee the correct chemical accuracy. |
| 33 | |
| 34 | You can choose some of the following URLs to download example files: |
| 35 | |
| 36 | | URL | Instance name | Description | |
| 37 | |------|----------------|--------------| |
| 38 | | https://aka.ms/fcidump/n2-10e-8o | n2-10e-8o | 10 electron, 8 orbital active space of he dissociated nitrogen at 3 Angstrom distance (the default file used in the example) | |
| 39 | | https://aka.ms/fcidump/XVIII-cas4-fb-64e-56o | XVIII-cas4-fb-64e-56o | 64 electron, 56 orbital active space of one of the stable intermediates in the [ruthenium-catalyzed carbon fixation cycle](https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033055) | |
| 40 | | https://aka.ms/fcidump/nitrogenase-54e-54o | nitrogenase-54e-54o | 54 electron, 54 orbital active space of the active core of the nitrogenase that is used in [this paper](https://www.pnas.org/doi/10.1073/pnas.1619152114) | |
| 41 | | https://aka.ms/fcidump/fe2s2-10e-40o | fe2s2-10e-40o | 10 electron, 40 orbital active space of [2Fe, 2S] cluster that is shown in [this paper](https://www.nature.com/articles/nchem.2041) | |
| 42 | | https://aka.ms/fcidump/polyyne-24e-24o | polyyne-24e-24o | 24 electron, 24 orbital active space of the polyyne molecule | |
| 43 | |
| 44 | The numbers for the XVIII-cas4-fb-64e-56o instance roughly match the numbers in the paper [Assessing requirements for scaling quantum computers to real-world impact](https://aka.ms/AQ/RE/Paper), as we incorporated a few improvements in the implementation of the double-factorized chemistry algorithm as compared to the version used when the paper was published. |
| 45 | |