Quantum Computational
Chemistry Platform for
Quantum Computers

WHY QUANTUM COMPUTING?
Quantum chemistry aims to accurately describe and predict
the fundamental properties of matter, and hence is a powerfultool in the design and development of new molecules andmaterials. However, molecules and materials of industrial
relevance are complex and not easy to accurately simulate.
Today’s capabilities force a trade to either use highly accurate
methods on the smallest sized systems or use approximating
techniques. The former is not large enough to be of relevanceand the latter is not accurate enough to disrupt today’sdevelopment life cycle.
The future of quantum computing poses an interesting
capability: the potential to make highly accurate calculationsof industrial relevant molecules efficiently implemented forthe computational chemist.

LEVERAGING THE POWER OFQUANTUM COMPUTING TODAYWith the quantum computers available today, scientists arestarting to simulate simple systems, which are graduallyincreasing in complexity as quantum computers develop.
But how can you leverage today’s quantum computers togo beyond these simple systems and simulate industriallyrelevant molecules and materials?

“Nature isn’t classical,
if you want to make asimulation of nature,
you’d better make itquantum mechanical.”Professor Richard Feynman
Theoretical Physicist

Quantinuum has developed InQuantoTM, a state-of-the-art
quantum computational chemistry platform, that enables
computational chemists to easily experiment with a wide
range of algorithms on today’s devices for their real-world
use cases.
InQuanto, now available for the first time as a standalone
platform for organisations, brings together the latest quantum
computing tools in a single application.

REAL WORLD USE CASES ON REALQUANTUM COMPUTERSInQuanto’s modular workflow enables both computational
chemists and quantum algorithm developers to easily mix
and match the latest quantum algorithms with advanced
subroutines and error mitigation techniques to get the bestout of today’s quantum platforms.
With InQuanto, users have access to unparalleledcustomisation and control of their quantum chemistry
experiments. They can leverage advanced qubit encoding andembedding techniques to reduce resource requirements tounlock the modelling of larger systems than ever before, using
today’s quantum devices.

© 2022 by Quantinuum. All rights reserved.

Page 2INQUANTO FEATURESUSABILITY

Easy to build and execute experiments in one ecosystem.

LATEST ALGORITHMS

Choose from the latest quantum algorithms and subroutines.

FLEXIBILITY

Develop and run your own algorithms within InQuanto.

SCALABILITY

Advanced qubit encoding and embedding to reduce resource
requirements.

NOISE MITIGATION

Leverage novel and chemistry-specific noise-mitigation
techniques.

CUSTOMISATION

Entry and exit points to analyse and customise experiments.

CONTROL

End-to-end manipulation from classical to quantum and back.

MULTIPLE BACKENDS

Choose from the largest number of quantum devices andsimulators.

COMPATIBILITY

InQuanto is compatible with Mac, Linux and WSL operatingsystems.

© 2022 by Quantinuum. All rights reserved.

Page 3- MOLECULAR AND MATERIALS SIMULATION PLATFORM

Ground & Excited Spectroscopic
State Energy Calcs
Properties

Transition
StatesReaction
Pathways

Molecular
Docking

BindingAffinity

pKa
Determination

Solvation
ModelsCrystal Structure
Determination

Molecular
Mechanics

MOLECULE/MATERIAL

Embedding Methods

Variational Quantum Simulation

ADAPTImaginary TimeEvolution

Real TimeEvolutionADAPTIQEB

ADAPTVQE

Variational Quantum
Eigensolver (VQE)

OrbitalOptimized VQE

VariationalQuantum Deflation

Penalty VQE

Periodic BoundaryConditions

Quantum SubspaceExpansion

Density Matrix
Embedding Theory

Quantum Mechanics/
Molecular Mechanics- QUANTUM SOFTWARE DEVELOPMENT PLATFORM

Other Quantum
Computer Processors

H-Series

Quantum Computers
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Page 4APPLICATION AREAS
InQuanto was developed and deployed by Quantinuum’s
quantum chemistry team. It supports collaborations withindustrial partners exploring quantum computing use cases
from drug design to next-generation materials. It is now
available in a stand-alone software platform for use in a wide
range of application areas.

ORGANICLEDS

HYDROGEN
STORAGEADVANCEDALLOYS

LI-IONBATTERIESREFRIGERANTSCATALYSTSCONTACT US
Please contact our experts by email
quantumorigin@cambridgequantum.com
Visit quantinuum.com

CARBONSEQUESTRATIONSEMICONDUCTORS© 2022 by Quantinuum. All rights reserved.

Page 5INQUANTO INDUSTRIAL COLLABORATIONSMANUFACTURING
A Top 5 Steel Manufacturer
Simulating Solid-state Iron Crystals
InQuanto has enabled the development and deployment of
quantum algorithms for simulating crystalline materials on
today’s devices using advanced noise mitigation techniques.
See our paper “Quantum Hardware Calculations of Periodic
Systems: Hydrogen Chain and Iron Crystals.”

PHARMACEUTICAL
A Top 5 Pharmaceutical Company
Quantifying Drug-protein Interactions
InQuanto enables users to simulate the binding affinities ofsmall molecule drugs to target proteins using today’s devices.
See our paper “Quantum Computational Quantification ofProtein-Ligand Interactions.”

ENERGYA Top 5 Energy Company
Metal-Organic Frameworks (MOFs) for Carbon Capture andStorage
InQuanto’s embedding and fragmentation techniques enabled
the modeling of CO2 binding in an MOF for the first timeusing today’s quantum computing resources. See our paper“Modelling Carbon Capture on Metal-Organic Frameworks withQuantum Computing.”

WHY GET STARTED WITH QUANTINUUM AND
INQUANTO TODAY?
•Identify use cases amenable to quantum computing.

•Assess the capabilities of today’s quantum computers andestimate resource requirements.

•Educate and enable your workforce in quantum computing
methodologies and InQuanto.

•Start to integrate quantum computing into your existing
workflows.

CONTACT US
Please contact our team at
Email: InQuanto@quantinuum.com
LinkedIn
Quantinuum.com© 2022 by Quantinuum. All rights reserved.

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