How-to Guides

Practical, goal-oriented “how-to” articles. Short, actionable, and focused on getting a task done.

• System and Problem Specification
  • Create a MolecularConfiguration
  • Construct a Ground State Energy Problem
  • Define an Active Space (Complete Active Space)
  • Create a Projective-Embedding Ground-State Problem
  • Create a ReactionConfiguration
  • Construct a Reaction-Path Problem
• Calculators
  • Build a VQE Calculator
  • Calculate the Ground State Energy Using the FAST-VQE
  • Calculate Classical Reference Energies (CI, CC)
  • Calculate the Ground State Energy Using the BEAST-VQE
  • BEAST with PT2 Correction
  • Calculate Reaction Path Energies
• Running Calculations
  • Using a Noisy Simulator
  • Setting up access to AWS Braket
  • Using Quantum Computers
• Components
  • Choose a Backend
  • Choose a Contraction Path Finder
  • Choose Electron-Repulsion Integral Builder
  • Choose a Minimizer
  • Choose a Stopping Criterion
  • Create an ADAPT Gate Selector
  • Create a Brute Force Gate Selector
  • Create an Estimator
  • Create a FAST Gate Selector
  • Create an Orbital Optimizer
  • Create a Sampler
  • Create a Solvent Model
• Utilities
  • Choose a Data Persister Manager
  • Using the Logger
• Run basic quantum information use cases in Qrunch
  • Goal
  • Prerequisites
  • Steps
  • Verify the result
  • Troubleshooting
  • See also