8 Quantum Computing packages for Quantum Chemistry Simulations in 2022

Quantum computing, a new form of computing?working on the principles of quantum?mechanics, is slowly gaining its ground in the world of computing. Quantum computing is capable of outperforming conventional computers in certain important tasks like cryptography, networking, simulations, finance, optimization etc.?Many business establishments and governments are investing heavily in this fast-growing area of research.

Quantum?chemistry is identified as one of the top-five applications?of quantum computing. With growing number and quality of qubits (quantum bits - the quantum equivalent of classical 0's and 1's), simulating real molecules on a quantum computer is slowly becoming a reality.?In chemistry and materials simulations, certain classes of calculations, such as, strongly correlated molecules, biradicals, conical intersection, beyond Born-Oppenheimer molecular dynamics etc., have the potential for quantum advantage. With exponential speed-up in these calculations using quantum computing, the ultimate aim of predicting more active and selective catalysts and faster drug development could be achieved in the near future.

In the noisy-intermediate scale quantum (NISQ) era, only a few tens of error-corrected qubits are available for quantum chemistry simulations in real quantum hardware. A hybrid classical-quantum algorithm, known as the variational quantum eigensolver (VQE), shows great promise. As a computational quantum chemist, through this article, I would like to introduce a few quantum computing packages capable of performing quantum chemistry simulations. By quantum computing packages, I mean a platform wherein an entire quantum chemistry simulation, for example, VQE, could be run from the beginning to end, without exiting the platform. However, the backends, where the actual quantum computing part of the calculation is performed, for example, a state-vector simulator (a simulator without noise), qasm-simulator (simulator with noise) or on an actual quantum hardware, could be different.

Following is the list of quantum computing packages capable of performing quantum chemistry simulations on a quantum computing platform. Particularly, this list is useful for the computational and theoretical chemistry researchers in academia and industry, who are ready to take a plunge into quantum computing.?These packages are listed in alphabetical order to avoid author’s preference or bias.

1.????CHEMIQ

The most recent addition to the suite of quantum computational chemistry packages is ChemiQ developed by Origin Quantum, China. The fact that this package does not depend on any underlying quantum chemistry software packages for generating Hamiltonian, and writing the entire code is in C++, rather than the commonly used Python interface, are the two major variations of this program from the existing ones. More information on the release, capabilities and technical details can be found here.

2.????INQUANTO

Inquanto is a quantum computational chemistry platform for quantum computers developed by Quantinuum, a company resulted from a recent merger between Cambridge Quantum and Honeywell Quantum solutions, primarily based in Cambridge, United Kingdom. Inquanto is a standalone software program for chemists to run quantum algorithms in quantum simulators as well as real quantum hardware. Honeywell’s involvement means that the simulations could be run on their in-house quantum hardware using trapped ion-based technology, in addition to the hardware from other providers. One of the main advantages of using Inquanto is the availability of embedding techniques that enable qubit reduction in the near-term quantum hardware.

3.????MICROSOFT QUANTUM CHEMISTRY PACAKGE

Microsoft offers the Quantum Chemistry Library for performing quantum chemistry simulations via its cloud known as Azure Quantum. Its quantum chemistry library is coupled well to work with NWChem, a classical computational chemistry package. However, it also works with many popular quantum chemistry packages. Microsoft Quantum Chemistry Package uses Q# as the high-level language to write the instructions to the quantum computer, which is one big fundamental difference from most other packages that use Python.

4.????OPENFERMION

OpenFermion is an open-source quantum chemistry package for quantum computers launched by Google. Together with cirq, an open-source framework for programming quantum computers, it is possible to submit various quantum algorithms for quantum chemistry on quantum computers via Google’s cloud platform. Both OpenFermion and Cirq use Python language. Please consult the release document to know more about OpenFermion and follow this link for a tutorial on VQE with OpenFermion.

5.????PENNYLANE

Pennylane is a cross-platform Quantum Python library capable of performing Quantum Chemistry Simulations on any platform, created by Xanadu, located in Toronto, Canada. Apart from building its own software stack and quantum hardware, Xanadu also partners with leading players in quantum hardware leveraging different quantum technologies. A brief tutorial for running a VQE simulation using Pennylane can be found here.

6.????QAMUY

Qamuy is a quantum computing cloud service for chemistry, provided by QunaSys, a company located in Japan. Qamuy can perform quantum chemical calculations on quantum computers – both simulators and real quantum devices. Qamuy’s capabilities include and not limited to, single-point energy calculations, geometry optimization, molecular dynamics, excited state calculations, etc., for molecules as well as periodic systems. From input to analysis, it provides a complete package. Do check this page for the complete documentation of Qamuy.

7.????QISKIT NATURE

Qiskit Nature is part of one of the earliest software development kits for quantum computing developed by IBM Quantum, which can perform quantum chemistry simulations. For running these simulations, A variety of simulators and quantum hardware with different architecture based on superconducting transmon qubits are available. Being one of the earliest inventors, they have a robust collection of quantum algorithms for quantum chemistry. Furthermore, they also provide open access to real quantum hardware using a IBMId on the IBM Quantum Lab and with Qiskit Runtime, one can reduce the time of a VQE calculation. ?You can learn more about Qiskit nature here and access the Qiskit textbook here. Go get your hands dirty by working on the VQE example using Qiskit Nature.?

8.????QUBEC

Qubec is a quantum computing platform specifically designed for applications in Chemistry and Materials Simulation developed by Qu&Co in the Netherlands. Qubec boasts about the inclusion of an automated quantum resource estimator Q-time, which helps the user to estimate the time at which quantum advantage can be expected for a real-life chemistry and/or materials problems. In addition, Qubec is paired with Schr?dinger’s Maestro, making it easy for academic and industrial non-experts to test the ‘quantum’ waters for quantum chemistry simulations.

Hope you find this compilation useful. Comments are welcome.

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