Quantum computing applied to calculations of molecular energies: CH2 benchmark
arXiv:1008.3451 · doi:10.1063/1.3503767
Abstract
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full configuration interaction (FCI) energy calculations with a polynomial scaling. This is in contrast to conventional computers where FCI scales exponentially. We have developed a code for simulation of quantum computers and implemented our version of the quantum full configuration interaction algorithm. We provide a detailed description of this algorithm and the results of the assessment of its performance on the four lowest lying electronic states of CH2 molecule. This molecule was chosen as a benchmark, since its two lowest lying 1A1 states exhibit a multireference character at the equilibrium geometry. It has been shown that with a suitably chosen initial state of the quantum register, one is able to achieve the probability amplification regime of the iterative phase estimation algorithm even in this case.
References in corpus (19)
- Polynomial-Time Algorithms for Prime Factorization and Discrete Logarithms on a Quantum Computer
- Simulated Quantum Computation of Molecular Energies
- A quantum algorithm providing exponential speed increase for finding eigenvalues and eigenvectors
- Towards Quantum Chemistry on a Quantum Computer
- Simulation of Many-Body Fermi Systems on a Universal Quantum Computer
- Semiclassical Fourier Transform for Quantum Computation
- Polynomial-time quantum algorithm for the simulation of chemical dynamics
- Efficient Simulation of Quantum Systems by Quantum Computers
- Simulating Physical Phenomena by Quantum Networks
- Quantum Algorithms for Fermionic Simulations
- Arbitrary accuracy iterative phase estimation algorithm as a two qubit benchmark
- Calculating the Thermal Rate Constant with Exponential Speed-Up on a Quantum Computer
- Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems
- Quantum Algorithm for Molecular Properties and Geometry Optimization
- Preparation of many-body states for quantum simulation
- Resource Requirements for Fault-Tolerant Quantum Simulation: The Transverse Ising Model Ground State
- Efficient quantum algorithm for preparing molecular-system-like states on a quantum computer
- Simulated Quantum Computation of Global Minima
- Quantum computing, phase estimation and applications
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- Does the full configuration interaction method based on quantum phase estimation with Trotter decomposition satisfy the size consistency condition?
- Quantum Eigenvalue Estimation for Irreducible Non-negative Matrices