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Variational Quantum Simulation of Chemical Dynamics with Quantum Computers
TL;DR: In this paper, the authors proposed a variational simulation of real-space quantum dynamics suitable for implementation in Noisy Intermediate-Scale Quantum (NISQ) devices, where the Hamiltonian is first encoded onto qubits using a discrete variable representation (DVR) and binary encoding scheme.
Abstract: Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity; however, existing quantum algorithms based on the split-operator techniques require large-scale fault-tolerant quantum computers that remain elusive in the near future. Here we present variational simulations of real-space quantum dynamics suitable for implementation in Noisy Intermediate-Scale Quantum (NISQ) devices. The Hamiltonian is first encoded onto qubits using a discrete variable representation (DVR) and binary encoding scheme. We show that direct application of real-time variational quantum algorithm based on the McLachlan's principle is inefficient as the measurement cost grows exponentially with the qubit number for general potential energy and extremely small time-step size is required to achieve accurate results. Motivated by the insights that most chemical dynamics occur in the low energy subspace, we propose a subspace expansion method by projecting the total Hamiltonian, including the time-dependent driving field, onto the system low-energy eigenstate subspace using quantum computers, the exact quantum dynamics within the subspace can then be solved classically. We show that the measurement cost of the subspace approach grows polynomially with dimensionality for general potential energy. Our numerical examples demonstrate the capability of our approach, even under intense laser fields. Our work opens the possibility of simulating chemical dynamics with NISQ hardware.
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TL;DR: In this paper, the authors describe the possibility of simulating physics in the classical approximation, a thing which is usually described by local differential equations, and the possibility that there is to be an exact simulation, that the computer will do exactly the same as nature.
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TL;DR: In this article, a discrete variable representation (DVR) is introduced for use as the L2 basis of the S-matrix version of the Kohn variational method for quantum reactive scattering.
Abstract: A novel discrete variable representation (DVR) is introduced for use as the L2 basis of the S‐matrix version of the Kohn variational method [Zhang, Chu, and Miller, J. Chem. Phys. 88, 6233 (1988)] for quantum reactive scattering. (It can also be readily used for quantum eigenvalue problems.) The primary novel feature is that this DVR gives an extremely simple kinetic energy matrix (the potential energy matrix is diagonal, as in all DVRs) which is in a sense ‘‘universal,’’ i.e., independent of any explicit reference to an underlying set of basis functions; it can, in fact, be derived as an infinite limit using different basis functions. An energy truncation procedure allows the DVR grid points to be adapted naturally to the shape of any given potential energy surface. Application to the benchmark collinear H+H2→H2+H reaction shows that convergence in the reaction probabilities is achieved with only about 15% more DVR grid points than the number of conventional basis functions used in previous S‐matrix Kohn...
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