Quantum computing for atomic and molecular resonances

The complex-scaling method can be used to calculate molecular resonances within the Born–Oppenheimer approximation, assuming that electronic coordinates are dilated independently of nuclear coordinates. With this method, one will complex energy a non-Hermitian Hamiltonian, whose real part is associated with resonance position and imaginary inverse lifetime. In study, we propose techniques simulate on quantum computer. First, transformed scaled Hamiltonian second quantization then Jordan–Wigner transformation transform qubit space. To obtain eigenvalues, introduce direct measurement which applied simple one-dimensional model potential exhibits pre-dissociating analogous those found in diatomic molecules. Finally, H2? molecule. numerical results from IBM Qiskit simulators computers verify our techniques.