Approcci innovativi per future simulazioni HPC verso l'exascale computing con applicazioni alla fisica dei materiali

In questo lavoro di tesi sono state evidenziate alcune problematiche relative alle macchine exascale (sistemi che sviluppano un exaflops di Potenza di calcolo) e all'evoluzione dei software che saranno eseguiti su questi sistemi, prendendo in esame principalmente la necessità del loro sviluppo, in quanto indispensabili per lo studio di problemi scientifici e tecnologici di più grandi dimensioni, con particolare attenzione alla Material Science, che è uno dei campi che ha avuto maggiori sviluppi grazie all'utilizzo di supercomputer, ed ad uno dei codici HPC più utilizzati in questo contesto: Quantum ESPRESSO. Dal punto di vista del software sono state presentate le prime misure di efficienza energetica su architettura ibrida grazie al prototipo di cluster EURORA sul software Quantum ESPRESSO. Queste misure sono le prime ad essere state pubblicate nel contesto software per la Material Science e serviranno come baseline per future ottimizzazioni basate sull'efficienza energetica. Nelle macchine exascale infatti uno dei requisiti per l'accesso sarà la capacità di essere energeticamente efficiente, così come oggi è un requisito la scalabilità del codice. Un altro aspetto molto importante, riguardante le macchine exascale, è la riduzione del numero di comunicazioni che riduce il costo energetico dell'algoritmo parallelo, poiché in questi nuovi sistemi costerà di più, da un punto di vista energetico, spostare i dati che calcolarli. Per tale motivo in questo lavoro sono state esposte una strategia, e la relativa implementazione, per aumentare la località dei dati in uno degli algoritmi più dispendiosi, dal punto di vista computazionale, in Quantum ESPRESSO: Fast Fourier Transform (FFT). Per portare i software attuali su una macchina exascale bisogna iniziare a testare la robustezza di tali software e i loro workflow su test case che stressino al massimo le macchine attualmente a disposizione. In questa tesi per testare il flusso di lavoro di Quantum ESPRESSO e WanT, un software per calcolo di trasporto, è stato caratterizzato un sistema scientificamente rilevante costituito da un cristallo di PDI - FCN2 che viene utilizzato per la costruzione di transistor organici OFET. Infine è stato simulato un dispositivo ideale costituito da due elettrodi in oro con al centro una singola molecola organica.

Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

Bound and resonance states of HO2 are calculated quantum mechanically using both the Lanczos homogeneous filter diagonalization method and the real Chebyshev filter diagonalization method for nonzero total angular momentum J=6 and 10, using a parallel computing strategy. For bound states, agreement between the two methods is quite satisfactory; for resonances, while the energies are in good agreement, the widths are in general agreement. The quantum nonzero-J specific unimolecular dissociation rates for HO2 are also calculated. (C) 2004 American Institute of Physics.

Recent developments in the quantum dynamical characterization of unimolecular resonances

We give a selective review of quantum mechanical methods for calculating and characterizing resonances in small molecular systems, with an emphasis on recent progress in Chebyshev and Lanczos iterative methods. Two archetypal molecular systems are discussed: isolated resonances in HCO, which exhibit regular mode and state specificity, and overlapping resonances in strongly bound HO2, which exhibit irregular and chaotic behavior. Recent progresses for non-zero total angular momentum J calculations of resonances including parallel computing models are also included and future directions in this field are discussed.

A geometric approach to quantum circuit lower bounds

What is the minimal size quantum circuit required to exactly implement a specified n-qubit unitary operation, U, without the use of ancilla qubits? We show that a lower bound on the minimal size is provided by the length of the minimal geodesic between U and the identity, I, where length is defined by a suitable Finsler metric on the manifold SU(2(n)). The geodesic curves on these manifolds have the striking property that once an initial position and velocity are set, the remainder of the geodesic is completely determined by a second order differential equation known as the geodesic equation. This is in contrast with the usual case in circuit design, either classical or quantum, where being given part of an optimal circuit does not obviously assist in the design of the rest of the circuit. Geodesic analysis thus offers a potentially powerful approach to the problem of proving quantum circuit lower bounds. In this paper we construct several Finsler metrics whose minimal length geodesics provide lower bounds on quantum circuit size. For each Finsler metric we give a procedure to compute the corresponding geodesic equation. We also construct a large class of solutions to the geodesic equation, which we call Pauli geodesics, since they arise from isometries generated by the Pauli group. For any unitary U diagonal in the computational basis, we show that: (a) provided the minimal length geodesic is unique, it must be a Pauli geodesic; (b) finding the length of the minimal Pauli geodesic passing from I to U is equivalent to solving an exponential size instance of the closest vector in a lattice problem (CVP); and (c) all but a doubly exponentially small fraction of such unitaries have minimal Pauli geodesics of exponential length.

Cluster-state quantum computation

This article is a short introduction to and review of the cluster-state model of quantum computation, in which coherent quantum information processing is accomplished via a sequence of single-qubit measurements applied to a fixed quantum state known as a cluster state. We also discuss a few novel properties of the model, including a proof that the cluster state cannot occur as the exact ground state of any naturally occurring physical system, and a proof that measurements on any quantum state which is linearly prepared in one dimension can be efficiently simulated on a classical computer, and thus are not candidates for use as a substrate for quantum computation.

On the distributed compression of quantum information

The problem of distributed compression for correlated quantum sources is considered. The classical version of this problem was solved by Slepian and Wolf, who showed that distributed compression could take full advantage of redundancy in the local sources created by the presence of correlations. Here it is shown that, in general, this is not the case for quantum sources, by proving a lower bound on the rate sum for irreducible sources of product states which is stronger than the one given by a naive application of Slepian-Wolf. Nonetheless, strategies taking advantage of correlation do exist for some special classes of quantum sources. For example, Devetak and Winter demonstrated the existence of such a strategy when one of the sources is classical. Optimal nontrivial strategies for a different extreme, sources of Bell states, are presented here. In addition, it is explained how distributed compression is connected to other problems in quantum information theory, including information-disturbance questions, entanglement distillation and quantum error correction.

Operator quantum error correction

This paper is an expanded and more detailed version of the work [1] in which the Operator Quantum Error Correction formalism was introduced. This is a new scheme for the error correction of quantum operations that incorporates the known techniques - i.e. the standard error correction model, the method of decoherence-free subspaces, and the noiseless subsystem method - as special cases, and relies on a generalized mathematical framework for noiseless subsystems that applies to arbitrary quantum operations. We also discuss a number of examples and introduce the notion of unitarily noiseless subsystems.

Quantum computation as geometry

Quantum computers hold great promise for solving interesting computational problems, but it remains a challenge to find efficient quantum circuits that can perform these complicated tasks. Here we show that finding optimal quantum circuits is essentially equivalent to finding the shortest path between two points in a certain curved geometry. By recasting the problem of finding quantum circuits as a geometric problem, we open up the possibility of using the mathematical techniques of Riemannian geometry to suggest new quantum algorithms or to prove limitations on the power of quantum computers.

An edge-based matching kernel through discrete-time quantum walks

In this paper, we propose a new edge-based matching kernel for graphs by using discrete-time quantum walks. To this end, we commence by transforming a graph into a directed line graph. The reasons of using the line graph structure are twofold. First, for a graph, its directed line graph is a dual representation and each vertex of the line graph represents a corresponding edge in the original graph. Second, we show that the discrete-time quantum walk can be seen as a walk on the line graph and the state space of the walk is the vertex set of the line graph, i.e., the state space of the walk is the edges of the original graph. As a result, the directed line graph provides an elegant way of developing new edge-based matching kernel based on discrete-time quantum walks. For a pair of graphs, we compute the h-layer depth-based representation for each vertex of their directed line graphs by computing entropic signatures (computed from discrete-time quantum walks on the line graphs) on the family of K-layer expansion subgraphs rooted at the vertex, i.e., we compute the depth-based representations for edges of the original graphs through their directed line graphs. Based on the new representations, we define an edge-based matching method for the pair of graphs by aligning the h-layer depth-based representations computed through the directed line graphs. The new edge-based matching kernel is thus computed by counting the number of matched vertices identified by the matching method on the directed line graphs. Experiments on standard graph datasets demonstrate the effectiveness of our new kernel.

A quantum Jensen-Shannon graph kernel for unattributed graphs

In this paper, we use the quantum Jensen-Shannon divergence as a means of measuring the information theoretic dissimilarity of graphs and thus develop a novel graph kernel. In quantum mechanics, the quantum Jensen-Shannon divergence can be used to measure the dissimilarity of quantum systems specified in terms of their density matrices. We commence by computing the density matrix associated with a continuous-time quantum walk over each graph being compared. In particular, we adopt the closed form solution of the density matrix introduced in Rossi et al. (2013) [27,28] to reduce the computational complexity and to avoid the cumbersome task of simulating the quantum walk evolution explicitly. Next, we compare the mixed states represented by the density matrices using the quantum Jensen-Shannon divergence. With the quantum states for a pair of graphs described by their density matrices to hand, the quantum graph kernel between the pair of graphs is defined using the quantum Jensen-Shannon divergence between the graph density matrices. We evaluate the performance of our kernel on several standard graph datasets from both bioinformatics and computer vision. The experimental results demonstrate the effectiveness of the proposed quantum graph kernel.

Localization of quantum biequivariant D-modules and q-W algebras

Peer reviewed

Equivalence of quantum field theories related by the θ-exact Seiberg-Witten map

The equivalence of the noncommutative U(N) quantum field theories related by the θ-exact Seiberg-Witten maps is, in this paper, proven to all orders in the perturbation theory with respect to the coupling constant. We show that this holds for super Yang-Mills theories with N=0, 1, 2, 4 supersymmetry. A direct check of this equivalence relation is performed by computing the one-loop quantum corrections to the quadratic part of the effective action in the noncommutative U(1) gauge theory with N=0, 1, 2, 4 supersymmetry.