Quantum Computing for Molecular Energy Simulations
James Daniel Whiteld, Jacob Biamonte · 2010
methods for the exact simulation of quantum systems on classical computers presents a limitation of current computational approaches. We report, in detail, how a set of pre-computed molecular integrals can be used to explicitly create a quantum circuit, i.e. a sequence of elementary quantum operations, that, when run on a quantum computer, to obtain the energy of a molecular system with xed nuclear geometry using the quantum phase estimation algorithm. We extend several known results related to this idea and discuss the adia- batic state preparation procedure for preparing the input states used in the algorithm. With current and near future quantum devices in mind, we provide a complete example using the hydrogen molecule, of how a chemical Hamiltonian can be simulated using a quantum computer.