Quantum simulation for transitional metal

This project aims to simulate the Haber-Bosch process using quantum computing techniques. It focuses on modeling chemical reactions, particularly the synthesis of ammonia (NH3) using Fe211 as a catalyst.

How to run

1. Run poetry install
2. python qtm/run.py, the step_to_run parameter in chem_conf.yaml below will be executed

How to customize

We have two main configurations files. chem_conf.yaml is for the chemical related configuration and ml_conf.yaml is for the machine learning related

chem_conf.yaml

This file is a YAML configuration file that uses OmegaConf logic for defining chemical simulation steps. Here's a brief explanation of its structure and content: catalyst definition:

1. catalyst anchor is defined with symbols (8 iron atoms) and their coords (3D coordinates).
2. steps: Two steps are defined: one and two, corresponding to the first three steps in the reference paper
   • Step one:
     • fixed: References the catalyst structure using the YAML anchor.
     • react: Defines additional atoms (N and H) with their coordinates, they will be the reactant of this step
     • config: Specifies simulation parameters like active electrons, orbitals, charge, and basis set.
   • Step two:
     • fixed: References to the fixed coordinates of the previous steps
     • react: Defines two hydrogen atoms with their coordinates, they will be the reactant of this step
3. step_to_run: Specifies which step to execute (in this case, two).