Vertices cannot be hidden from quantum spatial search for almost all random graphs

In this paper we show that all nodes can be found optimally for almost all random Erd\H{o}s-R\'enyi ${\mathcal G}(n,p)$ graphs using continuous-time quantum spatial search procedure. This works for both adjacency and Laplacian matrices, though under different conditions. The first one requires $p=\omega(\log^8(n)/n)$, while the seconds requires $p\geq(1+\varepsilon)\log (n)/n$, where $\varepsilon>0$. The proof was made by analyzing the convergence of eigenvectors corresponding to outlying eigenvalues in the $\|\cdot\|_\infty$ norm. At the same time for $p<(1-\varepsilon)\log(n)/n$, the property does not hold for any matrix, due to the connectivity issues. Hence, our derivation concerning Laplacian matrix is tight.Comment: 18 pages, 3 figur

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

On analog quantum algorithms for the mixing of Markov chains

The problem of sampling from the stationary distribution of a Markov chain finds widespread applications in a variety of fields. The time required for a Markov chain to converge to its stationary distribution is known as the classical mixing time. In this article, we deal with analog quantum algorithms for mixing. First, we provide an analog quantum algorithm that given a Markov chain, allows us to sample from its stationary distribution in a time that scales as the sum of the square root of the classical mixing time and the square root of the classical hitting time. Our algorithm makes use of the framework of interpolated quantum walks and relies on Hamiltonian evolution in conjunction with von Neumann measurements. There also exists a different notion for quantum mixing: the problem of sampling from the limiting distribution of quantum walks, defined in a time-averaged sense. In this scenario, the quantum mixing time is defined as the time required to sample from a distribution that is close to this limiting distribution. Recently we provided an upper bound on the quantum mixing time for Erd\"os-Renyi random graphs [Phys. Rev. Lett. 124, 050501 (2020)]. Here, we also extend and expand upon our findings therein. Namely, we provide an intuitive understanding of the state-of-the-art random matrix theory tools used to derive our results. In particular, for our analysis we require information about macroscopic, mesoscopic and microscopic statistics of eigenvalues of random matrices which we highlight here. Furthermore, we provide numerical simulations that corroborate our analytical findings and extend this notion of mixing from simple graphs to any ergodic, reversible, Markov chain.Comment: The section concerning time-averaged mixing (Sec VIII) has been updated: Now contains numerical plots and an intuitive discussion on the random matrix theory results used to derive the results of arXiv:2001.0630

Almost uniform sampling via quantum walks

Many classical randomized algorithms (e.g., approximation algorithms for #P-complete problems) utilize the following random walk algorithm for {\em almost uniform sampling} from a state space $S$ of cardinality $N$: run a symmetric ergodic Markov chain $P$ on $S$ for long enough to obtain a random state from within $\epsilon$ total variation distance of the uniform distribution over $S$. The running time of this algorithm, the so-called {\em mixing time} of $P$, is $O(\delta^{-1} (\log N + \log \epsilon^{-1}))$, where $\delta$ is the spectral gap of $P$. We present a natural quantum version of this algorithm based on repeated measurements of the {\em quantum walk} $U_t = e^{-iPt}$. We show that it samples almost uniformly from $S$ with logarithmic dependence on $\epsilon^{-1}$ just as the classical walk $P$ does; previously, no such quantum walk algorithm was known. We then outline a framework for analyzing its running time and formulate two plausible conjectures which together would imply that it runs in time $O(\delta^{-1/2} \log N \log \epsilon^{-1})$ when $P$ is the standard transition matrix of a constant-degree graph. We prove each conjecture for a subclass of Cayley graphs.Comment: 13 pages; v2 added NSF grant info; v3 incorporated feedbac

Spatial search by continuous-time quantum walks on complex networks

Spatial search by continuous-time quantum walks on complex networks is focused on using a quantum walk in continuous time in order to find a single or multiple marked vertices within the complex network. The specific formalism used here is to consider a coupling constant that shifts the state of the quantum walker from the initial state to the target state, which is the marked vertex. The thesis begins with establishing the mathematical framework of network theory, quantum walks and numerical methods that will be used in the remainder of the thesis. Then spatial search by continuous-time quantum walk is studied on regular and semi-regular graphs, where most analytical results can be found. This will get us acquainted with spatial search by quantum walk. The complex networks studied are Barabasi-Albert graphs and the Internet network on the level of autonomous systems. Different renormalized and pruned versions of the Internet network are studied. The parameters of the quantum walk that are focused on are the optimal values for the coupling constant, success probability, time and search time.Kvanttikulkujen spatiaalinen etsintä jatkuvassa ajassa kompleksisissa verkoissa keskittyy yhden tai useamman merkityn solmukohdan löytämiseen kompleksisesta verkosta käyttämällä kvanttikulkua jatkuvassa ajassa. Tässä työssä käytetty formalismi käsittelee kytkentävakiota, mikä siirtää kvanttikulkijan tilan alkutilasta tavoitetilaan, eli merkittyyn solmukohtaan. Tämä Pro Gradu alkaa matemaattisen viitekehyksen käsittelemisellä, jota tarvitaan lopputyössä. Tämä viitekehys sisältää verkkoteorian, kvanttikulut ja käytetyt numeeriset menetelmät. Tämän jälkeen kvanttikulun spatiaalista etsintää jatkuvassa ajassa tutkitaan säännöllisissä ja miltei säännöllisissä verkoissa, missä analyyttiset ratkaisut on löydettävissä. Tämän tarkoituksena on tutustua spatiaaliseen etsintään kvanttikululla. Barabasi-Albert -graafit ja Internet-verkko autonomisten järjestelmien tasolla ovat tässä työssä tutkittavat kompleksiset verkot. Tässä tutkitaan eri renormalisoituja ja karsittuja versioita Internet-verkosta. Kvanttikulun parametrit, joihin keskitytään, ovat optimaaliset arvot kytkentävakiolle, onnistumistodennäköisyydelle, ajalle ja etsintäajalle

Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors

Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for the investigated material space. Therefore, the development of machine learning models for prediction of DFT calculated properties are currently of interest. A particular challenge for \emph{new} materials is that the atomic positions are generally not known. We present a machine learning model for the prediction of DFT-calculated formation energies based on Voronoi quotient graphs and local symmetry classification without the need for detailed information about atomic positions. The model is implemented as a message passing neural network and tested on the Open Quantum Materials Database (OQMD) and the Materials Project database. The test mean absolute error is 20 meV on the OQMD database and 40 meV on Materials Project Database. The possibilities for prediction in a realistic computational screening setting is investigated on a dataset of 5976 ABSe$_3$ selenides with very limited overlap with the OQMD training set. Pretraining on OQMD and subsequent training on 100 selenides result in a mean absolute error below 0.1 eV for the formation energy of the selenides.Comment: 14 pages including references and 13 figure

Decoherence in quantum walks - a review

The development of quantum walks in the context of quantum computation, as generalisations of random walk techniques, led rapidly to several new quantum algorithms. These all follow unitary quantum evolution, apart from the final measurement. Since logical qubits in a quantum computer must be protected from decoherence by error correction, there is no need to consider decoherence at the level of algorithms. Nonetheless, enlarging the range of quantum dynamics to include non-unitary evolution provides a wider range of possibilities for tuning the properties of quantum walks. For example, small amounts of decoherence in a quantum walk on the line can produce more uniform spreading (a top-hat distribution), without losing the quantum speed up. This paper reviews the work on decoherence, and more generally on non-unitary evolution, in quantum walks and suggests what future questions might prove interesting to pursue in this area.Comment: 52 pages, invited review, v2 & v3 updates to include significant work since first posted and corrections from comments received; some non-trivial typos fixed. Comments now limited to changes that can be applied at proof stag