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arXiv:2210.15720 · Computers

Solving the Schrödinger Equation with Genetic Algorithms: A Practical Approach

Rafael Lahoz-Beltrá

Published Nov 27, 2022• 8 citations
arXivHTMLPDF

Abstract

The Schrödinger equation is one of the most important equations in physics and chemistry and can be solved in the simplest cases by computer numerical methods. Since the beginning of the 1970s, the computer began to be used to solve this equation in elementary quantum systems, and, in the most complex case, a ‘hydrogen-like’ system. Obtaining the solution means finding the wave function, which allows predicting the physical and chemical properties of the quantum system. However, when a quantum system is more complex than a ‘hydrogen-like’ system, we must be satisfied with an approximate solution of the equation. During the last decade, application of algorithms and principles of quantum computation in disciplines other than physics and chemistry, such as biology and artificial intelligence, has led to the search for alternative techniques with which to obtain approximate solutions of the Schrödinger equation. In this work, we review and illustrate the application of genetic algorithms, i.e., stochastic optimization procedures inspired by Darwinian evolution, in elementary quantum systems and in quantum models of artificial intelligence. In this last field, we illustrate with two ‘toy models’ how to solve the Schrödinger equation in an elementary model of a quantum neuron and in the synthesis of quantum circuits controlling the behavior of a Braitenberg vehicle.

DOI
10.3390/computers11120169

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The Schrödinger equation is one of the most important equations in physics and chemistry and can be solved in the simplest cases by computer numerical methods. Since the beginning of the 1970s, the computer began to be used to solve this equation in elementary quantum systems, and, in the most complex case, a ‘hydrogen-like’ system. Obtaining the solution means finding the wave function, which allows predicting the physical and chemical properties of the quantum system. However, when a quantum system is more complex than a ‘hydrogen-like’ system, we must be satisfied with an approximate solution of the equation. During the last decade, application of algorithms and principles of quantum computation in disciplines other than physics and chemistry, such as biology and artificial intelligence, has led to the search for alternative techniques with which to obtain approximate solutions of the Schrödinger equation. In this work, we review and illustrate the application of genetic algorithms, i.e., stochastic optimization procedures inspired by Darwinian evolution, in elementary quantum systems and in quantum models of artificial intelligence. In this last field, we illustrate with two ‘toy models’ how to solve the Schrödinger equation in an elementary model of a quantum neuron and in the synthesis of quantum circuits controlling the behavior of a Braitenberg vehicle.
Due to the non- intuitive nature of Quantum algorithms, it becomes difficult for a classically trained person to efficiently construct new ones. So rather than designing new algorithms manually, lately, Genetic algorithms (GA) are being implemented for this purpose. GA is a technique to automatically solve a problem using principles of Darwinian evolution. This has been implemented to explore the possibility of evolving an n-qubit circuit when the circuit matrix has been provided using a set of single, two and three qubit gates. Using a variable length population and universal stochastic selection procedure, a number of possible solution circuits, with different number of gates can be obtained for the same input matrix during different runs of GA. The given algorithm has also been successfully implemented to obtain two and three qubit Boolean circuits using Quantum gates. The results demonstrate the effectiveness of the GA procedure even when the search spaces are large.
Computational methods become essential in the face of complex problems where human intuition and traditional methods fail.Recent works present artificial neural networks capable of efficiently performing tasks intractable by conventional algorithms using machine learning, rendering it one of the most popular methods.Concomitantly, genetic algorithms, inspired by the biological processes of natural selection and mutation, have been used as a metaheuristic method to find solutions to optimization problems.We then raise the question of whether genetic algorithms have the potential to solve problems in the context of quantum computing, where human intuition decreases as physical systems grow.Specifically, we focus on the evolution of quantum error-correcting codes within the stabilizer code formalism.By specifying an appropriate fitness function, we show that we can evolve celebrated codes, such as the Perfect and Shor's code with respectively 5 and 9 qubits, in addition to new unanticipated examples.Additionally, we compared it with a brute force random search and verified an increasing superiority of the genetic algorithm as the total number of qubits increases.Given the results, we foresee that genetic algorithms can become valuable tools to perform complex applications in quantum systems and produce tailored circuits that satisfy restrictions imposed by hardware.
Quantum Genetic Algorithms (QGA) are an emerging field of multivariate quantum optimization that emulate Darwinian evolution and natural selection, with vast applications in chemistry and engineering. The appropriate application of fitness functions and fitness selection is the problem-encoding step and the slowest step in designing QGAs for specific physical applications. In this paper, we provide a comprehensive review of these crucial steps. Our survey maps cases of quantum advantage, classifies and illustrates QGAs and their subroutines, and discusses the two main physical problems tackled by QGAs: potential energy minimization of particles on a sphere and molecular eigensolving. We conclude that the encoding used by the Thomson problem is a decisive step toward the use of QGAs in a variety of physical applications, while Grover’s search as a selection step in Reduced QGAs is the main driver of speedup. Although the small scale of simulations and the emergent nature of QGA optimizations make their complexity analyses difficult, recent studies are focusing on strategies to scale QGAs up.
Genetic algorithms (GAs) are a class of evolutionary algorithms inspired by Darwinian natural selection. They are popular heuristic optimisation methods based on simulated genetic mechanisms, i.e., mutation, crossover, etc. and population dynamical processes such as reproduction, selection, etc. Over the last decade, the possibility to emulate a quantum computer (a computer using quantum-mechanical phenomena to perform operations on data) has led to a new class of GAs known as “Quantum Genetic Algorithms” (QGAs). In this review, we present a discussion, future potential, pros and cons of this new class of GAs. The review will be oriented towards computer scientists interested in QGAs “avoiding” the possible difficulties of quantum-mechanical phenomena.
Recently, researchers have applied genetic algorithms (GAs) to address some problems in quantum computation. Also, there has been some works in the designing of genetic algorithms based on quantum theoretical concepts and techniques. The so called Quantum Evolutionary Programming has two major sub-areas: Quantum Inspired Genetic Algorithms (QIGAs) and Quantum Genetic Algorithms (QGAs). The former adopts qubit chromosomes as representations and employs quantum gates for the search of the best solution. The later tries to solve a key question in this field: what GAs will look like as an implementation on quantum hardware? As we shall see, there is not a complete answer for this question. An important point for QGAs is to build a quantum algorithm that takes advantage of both the GA and quantum computing parallelism as well as true randomness provided by quantum computers. In the first part of this paper we present a survey of the main works in GAs plus quantum computing including also our works in this area. Henceforth, we review some basic concepts in quantum computation and GAs and emphasize their inherent parallelism. Next, we review the application of GAs for learning quantum operators and circuit design. Then, quantum evolutionary programming is considered. Finally, we present our current research in this field and some perspectives.
By violating the extended Church-Turing thesis, the quantum computing (QC) paradigm has emerged as a serious contender to classical computing. We now know that certain classical exponential problems (NP (nondeterministic polynomial time)-complete) can be solved in polynomial time by QC. Shor’s integer factorization and Grover’s method for unstructured search are perhaps the most well-known quantum algorithms. QC has been successfully applied to a variety of domains including optimization problems. Optimization can be solved by using deterministic/numerical as well as stochastic methods. Genetic algorithms (GA) belong to the latter category. Incorporating quantum mechanical properties such as superposition, entanglement, interference into the structure of GA has resulted in a more efficient evolutionary computing method called the quantum-inspired genetic algorithm. This method has been successfully applied to image processing, signal processing, economic load dispatch, coalition formation, task scheduling, etc. This chapter presents an overview of the current trends and developments in the domain of quantum-inspired genetic algorithms with the aim of investigating areas of further research in this sphere.