By chemists for chemists — Introducing InQuanto™ 2.0

December 13, 2022

By chemists for chemists — Introducing InQuanto™ 2.0

When we launched InQuanto™, our computational chemistry platform for quantum computing, we explained that its origins lay at least as much with our industrial partners as it did with us. We revealed that its development was the culmination of many important scientific collaborations with some of the world’s leading industrial names in energy, automotive, pharmaceuticals, industrial materials, and other sectors.

Today, we announce the next version of our state-of-the-art platform. Just as before, it is important to us that InQuanto 2.0, while being more versatile, more extensible, and more applicable for those who have not yet explored the use of quantum computers, is the result of precisely the same spirit of collaboration.

In close collaboration with our industrial partners, we have designed, developed, and discovered methods using InQuanto for exploring the application of near-term quantum technology to material and molecular problems that remain challenging or intractable for even the most powerful classical computers.

What’s inside InQuanto 2.0?

InQuanto continues to be built around the latest quantum algorithms, advanced subroutines, and chemistry-specific noise-mitigation techniques. In the new version, we have added new features to enhance efficiency, such as new protocol classes that can speed up vector calculations by an order of magnitude, and integral operator classes that exploit symmetries and can reduce memory requirements.

We have introduced new tools for developing custom ansätze, new embedding techniques and novel hybrid methods to improve efficiency and precision, which in some cases have only recently been described in the scientific literature. And these rapid advances are supported by new ways for computational chemists to build InQuanto into their workflow, whether that is by improving visualization and interoperability with other chemistry packages, or by demonstrating the ability to run it in the cloud, for example, through a recent demonstration with Amazon Braket.

The most exciting progress, of course, is reflected in the diverse work of our partners. We know that some of the work being done today will be reflected in future methods and techniques incorporated into InQuanto, fulfilling the ever more advanced needs of our partners tomorrow.

Please book a demonstration of InQuanto 2.0 today.

InQuanto 2.0 brings together a range of new features that continue to make it the right choice for computational chemists on quantum computers:

Efficiency

  • Workflow improvements in protocol classes for more efficient small test calculations — up to 10x speed-ups in some state vector calculations
  • Symmetry-exploiting integral operator classes for efficient handling of the two-electron integral for a chemistry Hamiltonian using ~50% less memory
  • Optimized computables for n-particle reduced density matrices

Algorithms

  • Wide range of restructured ansätze to support multi-reference calculations to enable new types of variational quantum algorithms — with improved custom ansatz development tools
  • Generalised variational quantum solvers to perform imaginary and real-time evolution simulations
  • Added Fragment Molecular Orbital embedding method
  • New QRDM-NEVPT2 method to measure 4-particle reduced density matrices and add corrections to VQE energy

User Experience

  • FCIDUMP read/write for improved integration with other quantum chemistry packages
  • Unit cell visualization extensions, and support for trotterization in the operator level
  • Improved resource cost estimation on H-Series quantum computers, Powered by Honeywell 

What to read next:

Research case study: Ford battery researchers used InQuanto™ to study how quantum computers could be used to model lithium-ion batteries.