Science behind PiDust

Representative publications of PiDust

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Abstract


We present computational chemistry data for small molecules (CO, HCl, F2, NH4+, CH4, NH3, H3O+, H2O, BeH2, LiH, OH, HF, HeH, H2) obtained by implementing the Unitary Coupled Cluster method with Single and Double excitations (UCCSD) on a quantum computer simulator.

We have used the Variational Quantum Eigensolver (VQE) algorithm to extract the ground state energies of these molecules. This energy data represents the expected ground state energy that a quantum computer will produce for the given molecules, on the STO-3G basis.

Since there is a lot of interest in the implementation of UCCSD on quantum computers, we hope that our work will serve as a benchmark for future experimental implementations.

Computational Chemistry on Quantum Computers

Quantum computers are able to carry out certain kinds of calculations far more efficiently than the "classical" computers in use today.

They are similar to classical computers, however, in that they run algorithms by applying sequences of logic gates—in this case, "quantum gates," which together form quantum circuits—to bits of information.

One of the most compelling application of quantum computers is computational chemistry where one can find approximate solutions to the Schrodinger equation.

Such calculations form an important part of the computational chemistry tool-kit and are used to understand important features of molecules to guide the design of better drugs or materials.

Here, we present a proof-of-concept algorithm where we manage to estimate one of the most important features of a molecule, it's ground state energy with exceptional accuracy.

More technical details can be found on the links provided.


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