Abstract The essence of quantum mechanics is the Schrödinger equation. Thus, the path to quantum mechanics lies in an understanding of the birth of the Schrödinger equation. This chapter derives the Schrodinger equation based on the photoelectric effect, which has found a wide range of applications in today’s electronics. It then discusses the Schrodinger equation’s statistical interpretations and applications. It goes on to present the quantum many-body problem, which is of contemporary research interest, as well as its many applications. Next it investigates the Hartree-Fock method and the Thomas-Fermi approach, as well as provides a discussion of the Rydberg formula. Finally, the chapter looks at and unpacks the density functional theory.
Abstract The essence of quantum mechanics is the Schrödinger equation. Thus, the path to quantum mechanics lies in an understanding of the birth of the Schrödinger equation. This chapter derives the Schrodinger equation based on the photoelectric effect, which has found a wide range of applications in today’s electronics. It then discusses the Schrodinger equation’s statistical interpretations and applications. It goes on to present the quantum many-body problem, which is of contemporary research interest, as well as its many applications. Next it investigates the Hartree-Fock method and the Thomas-Fermi approach, as well as provides a discussion of the Rydberg formula. Finally, the chapter looks at and unpacks the density functional theory.
In the first part of this chapter, the Hamiltonian function and Hamilton-Jacobi equation are presented. The latter is the starting point of Schrödinger’s work to obtain his wave equation. Next, the derivation of the wave equation is given along with the foundations of Schrödinger’s wave mechanics, i.e., the Hamilton’s analogy between optics and mechanics. It is also introduced some applications of the Schrödinger’s new quantum theory to several problems (radial function of the hydrogen atom, Compton effect and quantum harmonic oscillator). Other applications are also indicated in this chapter. The Dirac notation is introduced followed by the derivation of the expectation value in quantum mechanics and its derivation with respect to time. Next, Born’s probability theory and the superposition principle are introduced followed by the derivation of the quantum linear momentum operator. Afterwards, the normalization of a wave function and the orthogonality of a wave function are given followed by the properties of the Hermitian operator. In the end of the chapter, several examples and exercises are presented (168 words).
Chapter 3 provides a brief review of a few concepts from classical Newtonian physics, and how this fails to explain phenomena at the nanoscopic scale. As is detailed within, the classical mechanical model is able to describe all observed physical phenomena; however, when it comes to the nanoscale this model breaks down, because the properties of the materials change dramatically. At this scale, the surface-to-volume ratio increases, gravitational forces become negligible and random molecular motion becomes more important. This changes the properties of the material and affects the devices that are fabricated at this scale. It is hence necessary to develop a new model that can explain such physical phenomena. This has led to a new branch of physics, i.e. quantum physics (QP) or quantum mechanics, which is able to explain the behavior observed at nanoscale. QP enables us to explain phenomena such as the photoelectric effect, Compton effect. etc. In this chapter, we introduce quantum mechanics and how it evolved in the late 19th and early 20th centuries. Further, light’s behaviour as a particle as well as a wave is described by the photoelectric effect and Young’s double-slit experiment, respectively. Further, the dual nature of the particle is explained using the de Broglie principle. Schrodinger’s equation is then explained, which gives the probability of finding a subatomic-scale particle at a certain position in a quantum well. In addition to the formulation of Schrodinger’s equation, its solution, the concept of a potential well, the characteristics of the wave function and its interpretation and significance, and, finally, the application of Schrodinger’s equation in the structure of an atom form subsequent parts of this chapter. The equation serves as a basis with which to understand band theory. Band theory explains the difference between conductors, insulators and semiconductors. Materials are distinguished according to the differences in their band gaps. Adding impurities or varying temperature changes the band gap in semiconductors, which consequently changes the properties of the semiconductor and its electrical conduction. One more important measure to understand and exploit the properties and behaviour of materials is Fermi–Dirac statistics. It is useful to acquire the probability of electrons at a given energy level at a specific temperature. These concepts can be utilised by physicists and chip makers to make more energy-efficient devices. Hence, this chapter details the fundamentals of quantum physics and how they relate to the electrical properties of nanodevices.
This book covers the entire span of quantum mechanics whose developments have taken place during the early part of the twentieth century up till the present day. We start with the Rutherford-Bohr model of the atom followed by Schrodinger's wave mechanics with its application to the solution of calculating the energy spectrum of a particle in a box, the harmonic oscillator and finally the hydrogen atom. Heisenberg's matrix mechanics and its duality with Schrodinger's wave mechanics, quantum mechanics in the interaction picture. Dirac's relativistic theory of the electron exhibiting the spin of the electron as a relativistic effect when it interacts with an external electromagnetic field. Feynman's path integral approach to non-relativistic quantum mechanics with is a marvellous intuitive interpretation as a sum over paths and how classical mechanics is obtained from its limit as Planck' constant tends to zero, methods for computing the spectra of the Dirac Hamiltonian in a radial potential, quantum field theory as developed by Feynman, Schwinger, Tomonaga and Dyson for describing the interaction between electrons, positrons, and photons via propagators using both the operator theoretic expansions and Feynman's path integral. We also introduce time independent and time dependent perturbation theory in quantum mechanics with applications to quantum gate design for quantum computers forming a major part of the research conducted by the author's research group, Quantum noise introduced into the Schrodinger and Dirac's equation based on the Hudson-Parthasarathy quantum stochastic calculus in Boson Fock space, scattering theory and wave operators with applications to quantum gate design, some aspects of second quantization like the interpretation of Boson Fock space in terms of harmonic oscillator algebras and the BCS theory of superconductivity, Wigner-Mackey-Frobenius theory of induced representations of a group with applications to Wigner's theory of particle classification, Dirac's equation in a gravitational field and Yang-Mills non-Abelian gauge theories with application to the construction of unified quantum field theories and finally, the more recent theory of super-symmetry which is a Boson-Fermion unification theory. We have discussed the statistics of Boson's, Fermions and Maxwell-Boltzmann based on entropy maximization. The book is written in problem-solution format and it would be of use to physicists and engineers interested respectively in developing unified field theories and in the design of quantum gates. Note: T&F does not sell or distribute the Hardback in India, Pakistan, Nepal, Bhutan, Bangladesh and Sri Lanka.
The Schrödinger equation assumes that a particle behaves as a wave and yields a solution in terms of wave function and the energy of the particle under consideration. Once the wave function is known, then everything about the particle can be deduced from the wave function. This chapter covers the development of the Schrödinger wave equation and its applications to one-dimensional systems. Time-dependent and time-independent Schrödinger equations, bound and scattering states, probability density, probability current and expectation values, the solution of the time-independent 1D-Schrödinger equation for a free particle, infinite as well as finite potential wells, potential steps, and the finite potential barrier are discussed in detail in the chapter. The phenomenon of tunneling, relevance and the importance of the free particle, potential wells and potential barriers to contemporary fields of physics and chemistry, periodic solids and their band structures, the Kronig-Penney model, confined states in quantum wells, and wires and dots are other topics presented in innovative manners in the chapter. The importance of the topics presented here is demonstrated through carefully chosen solved examples and unsolved exercises from contemporary fields of sciences.
Introduction to Quantum Theory and Atomic Structure envelops the basic concepts needed as background for this topic, and discusses atomic structure but not molecular applications. The first two chapters are concerned with the basic ideas and problems of wave-particle duality, the nature of wavefunction, and its statistical interpretation. Chapter 3 discusses some important applications of Schrödinger's equation to chemically relevant situations. Chapters 4 and 5 deal respectively with the hydrogen atom, and with the structure of many-electron atoms and the periodic table of elements. The emphasis throughout is on the physical concepts and their concrete application.
Abstract This chapter covers the rudiments of quantum theory, including the dual nature of light and matter, the Uncertainty Principle and probability concept, the electronic wavefunction, and the probability density function. Numerical examples are given to show that given the electronic wavefunction of a system, the probability of finding an electron in a volume element around a certain point in space can be readily calculated. Finally, the electronic wave equation, the Schrödinger equation, is introduced. This discussion is followed by the solution of a few particle-in-a-box problems, with the ‘box’ having the shape of a wire (one-dimensional), a cube, a ring, or a triangle. Where possible, the solutions of these problems are then applied to a chemical system.