New paper published in JCTC: Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method

Our work to enable accurate quantum chemistry on current quantum hardware through the transcorrelated approach is now published in Journal of Chemical Theory and Computation: Link

In this work, we use an explicitly correlated Ansatz that transfers – without any approximation – correlation from the wavefunction to the Hamiltonian of a system. Consequently, the wavefunction/solution is easier to describe, and we can drastically reduce the number of quantum resources – in the form of qubits and circuit depth – to achieve accurate quantum chemistry results.

To showcase the power of this resource reduction: it allowed us to calculate the dissociation energy of lithium hydride within chemical accuracy to experimental /complete basis set limit results on the hashtag#ibm lagos device. In the case of LiH, our method only requires 4 qubits, and the easier description of the wavefunction allows us to use a hardware-efficient Ansatz with a CNOT gate count of only 6.

For more details, please have a look at the #openaccess paper or reach out to me!

Thanks to Igor Sokolov, Ke Liao, Pablo López Ríos, Martin Rahm, Ali Alavi and Ivano Tavernelli for the great collaboration