cQED4ChemDyn

This repository provides an implementation that connects chemical kinetics of elementary reactivity models with the framework of the Kerr-Cat circuit quantum electrodynamics (cQED), using the Hamiltonian describing the physics of the hardware and a Lindbladian open quantum dynamics formalism for the time-evolution of the system. For more information, check the existing citation for the publication at the bottom of this Readme; any usage of this code should cite the preprint (and publications) once available.

Table of Contents

1. Getting Started
   • Installation
     • Using Conda
     • Manual Installation
2. Running cQED4ChemDyn
   • Command Line Interface
   • Jupyter Notebook Demo
   • Dataset
3. Disclaimer
4. Citation
5. Contact
6. License

Getting Started

Installation

To set up the environment for executing the code in this repository, you have two options: using conda or installing packages manually.

Using Conda

1. Clone the Repository: Choose a target folder location and clone the repository:

   git clone git@github.com:dcabral00/cQED4ChemDyn.git
   cd cQED4ChemDyn

2. Create and Activate the Conda Environment: Set up the environment using the provided .yml file:

   conda env create -f environment.yml
   conda activate cQED4ChemDyn_env

   This will install all necessary dependencies for running the scripts in this repository.

Manual Installation

Alternatively, you can manually install the required packages listed in the requirements.txt file:

1. Clone the Repository: As above, clone the repository and navigate to the project directory:

   git clone git@github.com:dcabral00/cQED4ChemDyn.git
   cd cQED4ChemDyn

2. Install Dependencies: Use pip to install the packages:

   pip install -r requirements.txt

   This command will install all the dependencies specified in the requirements.txt file.

Running cQED4ChemDyn

Command Line Interface

Once the environment is set up, the kc_dw_open_dynamics.py can simulate the open quantum dynamics of chemical double-well systems and output data suitable for calculation of kinetic observables. It contains a command line interface supporting the necessary arguments,

usage: kc_dw_open_dynamics.py [-h] [-basis_type {E,F}] [-nbasis_fock NBASIS_FOCK]
                              [-nbasis_eigen NBASIS_EIGEN] [-mass MASS] [-k4 K4] [-k2 K2] [-k1 K1]
                              [-c_min C_MIN] [-c_max C_MAX] [-c_inc C_INC] [-gamma GAMMA] [-nbar NBAR]
                              [-t_min T_MIN] [-t_max T_MAX] [-t_num T_NUM] [-grid_pts GRID_PTS]
                              [-grid_lims GRID_LIMS] [-x_cutoff X_CUTOFF] [-cutoff_value CUTOFF_VALUE]
                              [-sigmoidal_tail SIGMOIDAL_TAIL] [-filter_type FILTER_TYPE]
                              [-hamiltonian {KC,DW}] [-system_name SYSTEM_NAME] [-LDWcvar LDWCVAR]
                              [-gammaK GAMMAK] [-time_ratio_gn TIME_RATIO_GN]

optional arguments:
  -h, --help            show this help message and exit
  -basis_type {E,F}     Type of basis (Fock or Eigen) to use(default: E)
  -nbasis_fock NBASIS_FOCK
                        Number of Fock basis (default: 100)
  -nbasis_eigen NBASIS_EIGEN
                        Number of Eigen basis (default: 20)
  -mass MASS            Mass for kinetics problem(default: 1836. amu for proton)
  -k4 K4                Quartic position coefficient for chemical double well; Controls potential walls
                        (default: 1.)
  -k2 K2                Quadratic position coefficient for chemical double well; Controls barrier walls
                        (default: 1.)
  -k1 K1                Linear position coefficient for chemical double well; Controls inter-well
                        asymmetry (default: 1.)
  -c_min C_MIN          Minimun C mapping parameter (default: 0.4)
  -c_max C_MAX          Maximun C mapping parameter (default: 0.31); upperbound is included, (ie c_max
                        = c_max + c_step
  -c_inc C_INC          Step C mapping parameter (default: 0.1)
  -gamma GAMMA          Dissipation gamma parameter (default: 0.1)
  -nbar NBAR            Dissipation nbar parameter (default: 0.5)
  -t_min T_MIN          Minimun propagation time (default: 0.)
  -t_max T_MAX          Maximun propagation time (default: 100.)
  -t_num T_NUM          Number of propagation steps (default: 1000)
  -grid_pts GRID_PTS    Number of points for grid representation (default: 5000)
  -grid_lims GRID_LIMS  Maximum grid limit (default: 10)
  -x_cutoff X_CUTOFF    Cutoff x0 for LHS/RHS initial condition selection (default: 0.)
  -cutoff_value CUTOFF_VALUE
                        Cutoff probability for LHS/RHS init conditionselection (default: 0.5)
  -sigmoidal_tail SIGMOIDAL_TAIL
                        Decay of sigmoidal filter (default: 0.5)
  -filter_type FILTER_TYPE
                        Filter type for initial condition(default: None)
  -hamiltonian {KC,DW}  Hamiltonian type for dynamics(default: KC)
  -system_name SYSTEM_NAME
                        Name of the system being studied
  -LDWcvar LDWCVAR      Whether to enable variable c for DW
  -gammaK GAMMAK        Whether to enable gamma dependence on K
  -time_ratio_gn TIME_RATIO_GN
                        Whether to enable time array dependence on gamma and nth dissipation parameters
                        (ie smaller dissipation params require longer time for decay to be observed)

It can also be run with the default options for demonstration purposes or with real parameters as listed in the associated publication.

Benchmark to reproduce the Kerr-Cat cQED device physics is also provided within the folder. These modules reproduce the dynamical data used in the supporting information (Lindblad diagonalization and propagation) for timescale fit with a scan over $\epsilon _1$ and $\epsilon _2$ for $\Delta = 0$.

Jupyter Notebook Demo

For a quick and interactive way to explore the parameter equivalence between chemical systems and the Kerr-Cat cQED platform and a demonstration of the open quantum dynamics functionality, use

jupyter notebook kcdw_od_demo.ipynb

Dataset

The complete dynamics trajectories dataset used in the manuscript and supporting information is hosted at Zenodo:

Disclaimer

While the code can be executed within a Jupyter notebook, we recommend using the provided Python modules for research applications and production-level development. The Jupyter notebook version, while convenient for initial exploration and experimentation, may lack the robustness and scalability of the provided Python modules. This repository is a snapshot of a broader collection of tools developed for continued research advancement, which forms the foundation of ongoing studies aimed at advancing the research presented. The complete library will be released at a later time.

Citation

Please cite the preprint of our work when using this code until the journal version becomes available.

@misc{cabral2024roadmapsimulatingchemicaldynamics,
      title={A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device},
      author={Delmar G. A. Cabral and Pouya Khazaei and Brandon C. Allen and Pablo E. Videla and Max Schäfer and
              Rodrigo G. Cortiñas and Alejandro Cros Carrillo de Albornoz and Jorge Chávez-Carlos and
              Lea F. Santos and Eitan Geva and Victor S. Batista},
      year={2024},
      eprint={2409.13114},
      archivePrefix={arXiv},
      primaryClass={quant-ph},
      url={https://arxiv.org/abs/2409.13114},
}

@misc{dealbornoz2024oscillatorydissipativetunnelingasymmetric,
      title={Oscillatory dissipative tunneling in an asymmetric double-well potential}, 
      author={Alejandro Cros Carrillo de Albornoz and Rodrigo G. Cortiñas and Max Schäfer and Nicholas E. Frattini and
              Brandon Allen and Delmar G. A. Cabral and Pablo E. Videla and Pouya Khazaei and Eitan Geva and
              Victor S. Batista and Michel H. Devoret},
      year={2024},
      eprint={2409.13113},
      archivePrefix={arXiv},
      primaryClass={quant-ph},
      url={https://arxiv.org/abs/2409.13113}, 
}

@software{cabral2024_code,
  author       = {A. Cabral, Delmar G. and C. Allen, Brandon},
  title        = {cQED4ChemDyn},
  month        = sep,
  year         = 2024,
  publisher    = {Zenodo},
  version      = {1.0.0},
  doi          = {10.5281/zenodo.13826722},
  url          = {https://doi.org/10.5281/zenodo.13826722}
}

Contact

For questions, comments, or support, please contact:

Delmar G. A. Cabral (delmar.azevedocabral@yale.edu)

Brandon C. Allen (brandon.allen@yale.edu)

License

This source code is licensed under the GNU AGPL v3 license found in the LICENSE file in the root directory of this source tree.