Get started with Quantarhei

Qrhei is a Python package for calculations of molecular open quantum systems’ dynamics and spectroscopy. It represents a specific take on open quantum systems, which is explained in the sections below. Qrhei wants to help scientists in this field and promote reproducibility and transparency in both theoretical and experimental work in the field.

Let’s start with the main ideas - philosophy - of this package.

• Quickstart
  • Step 1: Installation
  • Step 2: Create a molecule
  • Step 3: Build an aggregate (dimer)
  • Step 4: Add a bath
  • Step 5: Retrieve the Hamiltonian
• Quantarhei Philosophy
  • Principles of Quantarhei
  • Some More Details of the Quantarhei Principles
• Open Quantum Systems
• Representation of Molecular Systems in Quantarhei
  • Molecules
  • Molecular Environment