Quantum walks on two-dimensional grids with multiple marked locations

The running time of a quantum walk search algorithm depends on both the structure of the search space (graph) and the configuration of marked locations. While the first dependence have been studied in a number of papers, the second dependence remains mostly unstudied. We study search by quantum walks on two-dimensional grid using the algorithm of Ambainis, Kempe and Rivosh [AKR05]. The original paper analyses one and two marked location cases only. We move beyond two marked locations and study the behaviour of the algorithm for an arbitrary configuration of marked locations. In this paper we prove two results showing the importance of how the marked locations are arranged. First, we present two placements of $k$ marked locations for which the number of steps of the algorithm differs by $\Omega(\sqrt{k})$ factor. Second, we present two configurations of $k$ and $\sqrt{k}$ marked locations having the same number of steps and probability to find a marked location

Limit theorem for a time-dependent coined quantum walk on the line

We study time-dependent discrete-time quantum walks on the one-dimensional lattice. We compute the limit distribution of a two-period quantum walk defined by two orthogonal matrices. For the symmetric case, the distribution is determined by one of two matrices. Moreover, limit theorems for two special cases are presented

The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r^4) scaling

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI) tensor and the two-particle excitation amplitudes used in the parametric reduced density matrix (pRDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r4), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the traditional pRDM algorithm, somewhere between that of CCSD and CCSD(T).Comment: 11 pages, 1 figur

Controlling discrete quantum walks: coins and intitial states

In discrete time, coined quantum walks, the coin degrees of freedom offer the potential for a wider range of controls over the evolution of the walk than are available in the continuous time quantum walk. This paper explores some of the possibilities on regular graphs, and also reports periodic behaviour on small cyclic graphs.Comment: 10 (+epsilon) pages, 10 embedded eps figures, typos corrected, references added and updated, corresponds to published version (except figs 5-9 optimised for b&w printing here

Continuous deformations of the Grover walk preserving localization

The three-state Grover walk on a line exhibits the localization effect characterized by a non-vanishing probability of the particle to stay at the origin. We present two continuous deformations of the Grover walk which preserve its localization nature. The resulting quantum walks differ in the rate at which they spread through the lattice. The velocities of the left and right-traveling probability peaks are given by the maximum of the group velocity. We find the explicit form of peak velocities in dependence on the coin parameter. Our results show that localization of the quantum walk is not a singular property of an isolated coin operator but can be found for entire families of coins

Efficient quantum algorithms for simulating sparse Hamiltonians

We present an efficient quantum algorithm for simulating the evolution of a sparse Hamiltonian H for a given time t in terms of a procedure for computing the matrix entries of H. In particular, when H acts on n qubits, has at most a constant number of nonzero entries in each row/column, and |H| is bounded by a constant, we may select any positive integer $k$ such that the simulation requires O((\log^*n)t^{1+1/2k}) accesses to matrix entries of H. We show that the temporal scaling cannot be significantly improved beyond this, because sublinear time scaling is not possible.Comment: 9 pages, 2 figures, substantial revision

The Initial and Final States of Electron and Energy Transfer Processes: Diabatization as Motivated by System-Solvent Interactions

For a system which undergoes electron or energy transfer in a polar solvent, we define the diabatic states to be the initial and final states of the system, before and after the nonequilibrium transfer process. We consider two models for the system-solvent interactions: A solvent which is linearly polarized in space and a solvent which responds linearly to the system. From these models, we derive two new schemes for obtaining diabatic states from ab initio calculations of the isolated system in the absence of solvent. These algorithms resemble standard approaches for orbital localization, namely, the Boys and Edmiston–Ruedenberg (ER) formalisms. We show that Boys localization is appropriate for describing electron transfer [ Subotnik et al., J. Chem. Phys. 129, 244101 (2008) ] while ER describes both electron and energy transfer. Neither the Boys nor the ER methods require definitions of donor or acceptor fragments and both are computationally inexpensive. We investigate one chemical example, the case of oligomethylphenyl-3, and we provide attachment/detachment plots whereby the ER diabatic states are seen to have localized electron-hole pairs

Multiquantum vibrational excitation of NO scattered from Au(111): quantitative comparison of benchmark data to Ab initio theories of nonadiabatic molecule-surface interactions.

Measurements of absolute probabilities are reported for the vibrational excitation of NO(v=0→1,2) molecules scattered from a Au(111) surface. These measurements were quantitatively compared to calculations based on ab initio theoretical approaches to electronically nonadiabatic molecule–surface interactions. Good agreement was found between theory and experiment (see picture; Ts=surface temperature, P=excitation probability, and E=incidence energy of translation)

On the relationship between continuous- and discrete-time quantum walk

Quantum walk is one of the main tools for quantum algorithms. Defined by analogy to classical random walk, a quantum walk is a time-homogeneous quantum process on a graph. Both random and quantum walks can be defined either in continuous or discrete time. But whereas a continuous-time random walk can be obtained as the limit of a sequence of discrete-time random walks, the two types of quantum walk appear fundamentally different, owing to the need for extra degrees of freedom in the discrete-time case. In this article, I describe a precise correspondence between continuous- and discrete-time quantum walks on arbitrary graphs. Using this correspondence, I show that continuous-time quantum walk can be obtained as an appropriate limit of discrete-time quantum walks. The correspondence also leads to a new technique for simulating Hamiltonian dynamics, giving efficient simulations even in cases where the Hamiltonian is not sparse. The complexity of the simulation is linear in the total evolution time, an improvement over simulations based on high-order approximations of the Lie product formula. As applications, I describe a continuous-time quantum walk algorithm for element distinctness and show how to optimally simulate continuous-time query algorithms of a certain form in the conventional quantum query model. Finally, I discuss limitations of the method for simulating Hamiltonians with negative matrix elements, and present two problems that motivate attempting to circumvent these limitations.Comment: 22 pages. v2: improved presentation, new section on Hamiltonian oracles; v3: published version, with improved analysis of phase estimatio