Combinatorial optimization and metaheuristics

Today, combinatorial optimization is one of the youngest and most active areas of discrete mathematics. It is a branch of optimization in applied mathematics and computer science, related to operational research, algorithm theory and computational complexity theory. It sits at the intersection of several fields, including artificial intelligence, mathematics and software engineering. Its increasing interest arises for the fact that a large number of scientific and industrial problems can be formulated as abstract combinatorial optimization problems, through graphs and/or (integer) linear programs. Some of these problems have polynomial-time (“efficient”) algorithms, while most of them are NP-hard, i.e. it is not proved that they can be solved in polynomial-time. Mainly, it means that it is not possible to guarantee that an exact solution to the problem can be found and one has to settle for an approximate solution with known performance guarantees. Indeed, the goal of approximate methods is to find “quickly” (reasonable run-times), with “high” probability, provable “good” solutions (low error from the real optimal solution). In the last 20 years, a new kind of algorithm commonly called metaheuristics have emerged in this class, which basically try to combine heuristics in high level frameworks aimed at efficiently and effectively exploring the search space. This report briefly outlines the components, concepts, advantages and disadvantages of different metaheuristic approaches from a conceptual point of view, in order to analyze their similarities and differences. The two very significant forces of intensification and diversification, that mainly determine the behavior of a metaheuristic, will be pointed out. The report concludes by exploring the importance of hybridization and integration methods

Time-varying Huygens' meta-devices for parametric waves

Huygens' metasurfaces have demonstrated almost arbitrary control over the shape of a scattered beam, however, its spatial profile is typically fixed at fabrication time. Dynamic reconfiguration of this beam profile with tunable elements remains challenging, due to the need to maintain the Huygens' condition across the tuning range. In this work, we experimentally demonstrate that a time-varying metadevice which performs frequency conversion can steer transmitted or reflected beams in an almost arbitrary manner, with fully dynamic control. Our time-varying Huygens' metadevice is made of both electric and magnetic meta-atoms with independently controlled modulation, and the phase of this modulation is imprinted on the scattered parametric waves, controlling their shapes and directions. We develop a theory which shows how the scattering directionality, phase and conversion efficiency of sidebands can be manipulated almost arbitrarily. We demonstrate novel effects including all-angle beam steering and frequency-multiplexed functionalities at microwave frequencies around 4 GHz, using varactor diodes as tunable elements. We believe that the concept can be extended to other frequency bands, enabling metasurfaces with arbitrary phase pattern that can be dynamically tuned over the complete 2\pi range

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Optimization of a Quantum Cascade Laser Operating in the Terahertz Frequency Range Using a Multiobjective Evolutionary Algorithm

A quantum cascade (QC) laser is a specific type of semiconductor laser that operates through principles of quantum mechanics. In less than a decade QC lasers are already able to outperform previously designed double heterostructure semiconductor lasers. Because there is a genuine lack of compact and coherent devices which can operate in the far-infrared region the motivation exists for designing a terahertz QC laser. A device operating at this frequency is expected to be more efficient and cost effective than currently existing devices. It has potential applications in the fields of spectroscopy, astronomy, medicine and free-space communication as well as applications to near-space radar and chemical/biological detection. The overarching goal of this research was to find QC laser parameter combinations which can be used to fabricate viable structures. To ensure operation in the THz region the device must conform to the extremely small energy level spacing range from ~10-15 meV. The time and expense of the design and production process is prohibitive, so an alternative to fabrication was necessary. To accomplish this goal a model of a QC laser, developed at Worchester Polytechnic Institute with sponsorship from the Air Force Research Laboratory Sensors Directorate, and the General Multiobjective Parallel Genetic Algorithm (GenMOP), developed at the Air Force Institute of Technology, were integrated to form a computer simulation which stochastically searches for feasible solutions

A Brief Review on Mathematical Tools Applicable to Quantum Computing for Modelling and Optimization Problems in Engineering

Since its emergence, quantum computing has enabled a wide spectrum of new possibilities and advantages, including its efficiency in accelerating computational processes exponentially. This has directed much research towards completely novel ways of solving a wide variety of engineering problems, especially through describing quantum versions of many mathematical tools such as Fourier and Laplace transforms, differential equations, systems of linear equations, and optimization techniques, among others. Exploration and development in this direction will revolutionize the world of engineering. In this manuscript, we review the state of the art of these emerging techniques from the perspective of quantum computer development and performance optimization, with a focus on the most common mathematical tools that support engineering applications. This review focuses on the application of these mathematical tools to quantum computer development and performance improvement/optimization. It also identifies the challenges and limitations related to the exploitation of quantum computing and outlines the main opportunities for future contributions. This review aims at offering a valuable reference for researchers in fields of engineering that are likely to turn to quantum computing for solutions. Doi: 10.28991/ESJ-2023-07-01-020 Full Text: PD

Quantum Logic circuits for solid-state quantum information processing

This thesis describes research on the design of quantum logic circuits suitable for the experimental demonstration of a three-qubit quantum computation prototype. The design is based on a proposal for optically controlled, solid-state quantum logic gates. In this proposal, typically referred to as SFG model, the qubits are stored in the electron spin of donors in a solid-state substrate while the interactions between them are mediated through the optical excitation of control particles placed in their proximity. After a brief introduction to the area of quantum information processing, the basics of quantum information theory required for the understanding of the thesis work are introduced. Then, the literature on existing quantum computation proposals and experimental implementations of quantum computational systems is analysed to identify the main challenges of experimental quantum computation and typical system parameters of quantum computation prototypes. The details of the SFG model are subsequently described and the entangling characteristics of SFG two-qubit quantum gates are analysed by means of a geometrical approach, in order to understand what entangling gates would be available when designing circuits based on this proposal. Two numerical tools have been developed in the course of the research. These are a quantum logic simulator and an automated quantum circuit design algorithm based on a genetic programming approach. Both of these are used to design quantum logic circuits compatible with the SFG model for a three-qubit Deutsch-Jozsa algorithm. One of the design aims is to realise the shortest possible circuits in order to reduce the possibility of errors accumulating during computation, and different design procedures which have been tested are presented. The tolerance to perturbations of one of the designed circuits is then analysed by evaluating its performance under increasing fluctuations on some of the parameters relevant in the dynamics of SFG gates. Because interactions in SFG two-qubit quantum gates are mediated by the optical excitation of the control particles, the solutions for the generation of the optical control signal required for the proposed quantum circuits are discussed. Finally, the conclusions of this work are presented and areas for further research are identified

A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces

We describe a low cost alternative to the standard variational DMRG (density matrix renormalization group) algorithm that is analogous to the combination of selected configuration interaction plus perturbation theory (SCI+PT). We denote the resulting method p-DMRG (perturbative DMRG) to distinguish it from the standard variational DMRG. p-DMRG is expected to be useful for systems with very large active spaces, for which variational DMRG becomes too expensive. Similar to SCI+PT, in p-DMRG a zeroth-order wavefunction is first obtained by a standard DMRG calculation, but with a small bond dimension. Then, the residual correlation is recovered by a second-order perturbative treatment. We discuss the choice of partitioning for the perturbation theory, which is crucial for its accuracy and robustness. To circumvent the problem of a large bond dimension in the first-order wavefunction, we use a sum of matrix product states (MPS) to expand the first-order wavefunction, yielding substantial savings in computational cost and memory. We also propose extrapolation schemes to reduce the errors in the zeroth- and first-order wavefunctions. Numerical results for Cr 2 with a (28e,76o) active space and 1,3-butadiene with a (22e,82o) active space reveal that p-DMRG provides ground state energies of a similar quality to variational DMRG with very large bond dimensions, but at a significantly lower computational cost. This suggests that p-DMRG will be an efficient tool for benchmark studies in the future

Quantum search algorithms, quantum wireless, and a low-complexity maximum likelihood iterative quantum multi-user detector design

The high complexity of numerous optimal classic communication schemes, such as the maximum likelihood (ML) multiuser detector (MUD), often prevents their practical implementation. In this paper, we present an extensive review and tutorial on quantum search algorithms (QSA) and their potential applications, and we employ a QSA that finds the minimum of a function in order to perform optimal hard MUD with a quadratic reduction in the computational complexity when compared to that of the ML MUD. Furthermore, we follow a quantum approach to achieve the same performance as the optimal soft-input soft-output classic detectors by replacing them with a quantum algorithm, which estimates the weighted sum of a function’s evaluations. We propose a soft-input soft-output quantum-assisted MUD (QMUD) scheme, which is the quantum-domain equivalent of the ML MUD. We then demonstrate its application using the design example of a direct-sequence code division multiple access system employing bit-interleaved coded modulation relying on iterative decoding, and compare it with the optimal ML MUD in terms of its performance and complexity. Both our extrinsic information transfer charts and bit error ratio curves show that the performance of the proposed QMUD and that of the optimal classic MUD are equivalent, but the QMUD’s computational complexity is significantly lower