Physics – Quantum Physics
Scientific paper
2009-07-05
Phys. Chem. Chem. Phys. 10, 5388, 2008
Physics
Quantum Physics
7 pages, 2 figures
Scientific paper
10.1039/b804804e
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm to obtain the energy spectrum of molecular systems based on the multi-configurational self-consistent field (MCSCF) wave function. By using a MCSCF wave function as the initial guess, the excited states are accessible; Entire potential energy surfaces of molecules can be studied more efficiently than if the simpler Hartree-Fock guess was employed. We show that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry. For the treatment of larger systems, a multi-reference configuration interaction approach is suggested. We demonstrate that such an algorithm can be used to obtain the energy spectrum of the water molecule.
Aspuru-Guzik Alan
Hoffmann Mark R.
Kais Sabre
Wang Hefeng
No associations
LandOfFree
Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-187465