Improving the accuracy of quantum computational chemistry using the transcorrelated method

Understand

Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry.

• Classical methods have been developed which explicitly account for this correlation by incorporating inter-electronic distances into the wavefunction.
• The transcorrelated method transfers this explicit correlation from the wavefunction to a transformed, non-Hermitian Hamiltonian, whose right-hand eigenvectors become easier to obtain than those of the original Hamiltonian.
• In this work, we show that the transcorrelated method can reduce the resources required to obtain accurate energies from electronic structure calculations on quantum computers.