LAUSR

The electronic structure is an anticipated application for quantum computers. However, quantum circuits required to represent the highly entangled electronic wave functions within the variational quantum eigensolver (VQE) framework are far beyond the capacity of current quantum devices. To adapt the VQE algorithms to near-term quantum hardware, it has been suggested to incorporate a part of the electronic correlation into an effective Hamiltonian, leaving the wave function in a less entangled form. We propose a new scheme to construct the effective Hamiltonian with the transformation in the form of a product of linear combinations of excitation operators. This new scheme promises a quadratic multiplicative growth of the effective Hamiltonian. We integrate this effective Hamiltonian method into the adaptive VQE algorithms to maintain constant-size quantum circuits. The new computational scheme is assessed by performing numerical simulations for small molecules. A milli-Hartree accuracy in a minimal basis is achieved with a much shallower circuit depth.