Tutorials
These tutorial notebooks contain more guided examples of using the functionality in InQuanto and its extensions to simulate quantum chemistry using quantum computers. The notebooks are available to download (right-click and ‘Save as’ on download link) or viewable in browser. InQuanto also includes many other examples of specific functionality, mostly in the form of scripts that can be adapted. Examples using the inquanto-extensions can be found here. If there isn’t a downloadable tutorial for your use case then take a look at the relevant manual pages as they contain extensive example code-blocks.
Core Tutorials
These tutorials cover some of the main methods, demonstrating how a user can put together their own calculation and perform analysis using the modules in InQuanto.
A basic VQE simulation |
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Extended VQE |
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Variational Quantum Deflation for excited states |
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Visualization with inquanto-nglview |
Backend Tutorials
These tutorials detail how to best run calculations on different pytket backends, which provide access to simulators, emulators, and quantum hardware. We also highlight the stochastic nature of hamiltonian averaging (shots and sampling), as well as examine the role of noise and error mitigation methods.
Hamiltonian averaging with the Aer simulator (shots) |
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Using pyktet-quantinuum to access the H-Series |
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Running asynchronous experiments on the H-Series |
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Quantum Subspace Expansion with the H-Series |
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Further details on accessing H series |
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How to set up IBM Quantum credentials and backends |
Case Study Tutorials - Fe4N2
This is a set of tutorials based on modelling nitrogen activation and dissociation on iron clusters. Refer to the research paper for additional information. The tutorials are divided into three parts: creating optimized active space and Hamiltonian, constructing optimized circuits using ADAPT-VQE, and evaluating these circuits on noisy hardware.
This InQ_tut_fe4n2_pickles.tar file contains the pickle files for executing theses tutorials.
Building the Fe4N2 system using AVAS and CASSCF |
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Building an efficient ansatz using ADAPT-VQE |
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Running Fe4N2 experiments on the H-Series |
Fragmentation Tutorials
These tutorials demonstrate how to construct small subsystems which can be evaluated with wave function / quantum computational methods whilst interacting with a larger environment.
Tackling larger systems with fragmentation |
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Projection-based embedding |
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NEVPT2 and AC0 energy corrections |
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Projection-based embedding with energy corrections |