This is the first scientific book devoted to the Pauli Exclusion Principle, which is a fundamental principle of quantum mechanics and is permanently applied in chemistry, physics, molecular biology and in physical astronomy. However, while the principle has been studied for more than 90 years, rigorous theoretical foundations still have not been established and many unsolved problems remain. Following an introduction and historical survey, this book discusses the still unresolved questions around this fundamental principle. For instance, why, according to the Pauli Exclusion Principle, are only symmetric and antisymmetric permutation symmetries for identical particles realized, while the Schrödinger equation is satisfied by functions with any permutation symmetry? Chapter 3 covers possible answers to this, while chapter 4 presents effective and elegant methods for finding the Pauli-allowed states in atomic, molecular and nuclear spectroscopy. Chapter 5 discusses parastatistics and fractional statistics, demonstrating that the quasiparticles in a periodical lattice, including excitons and magnons, are obeying modified parafermi statistics. With detailed appendices, The Pauli Exclusion Principle: Origin, Verifications and Applications is intended as a self-sufficient guide for graduate students and academic researchers in the fields of quantum mechanics, theoretical chemistry, physics, and applied mathematics. It will be a valuable resource for any reader interested in the foundations of quantum mechanics and its applications in areas such as atomic and molecular spectroscopy, spintronics, molecular biology, and applied fields of quantum information.
Abstract The molecular N‐electron problem is formulated in terms of the particle density 𝔔(r) = ∑σ(r − qn) and its canonically conjugated field. Weyl's representation of the canonical commutation relations is used and a characteristic functional of the molecular system is introduced as the expectation value of Weyl's functional exp {i(α, Q) + i(β, P)}. The Hamiltonian equation of motion for the characteristic functional is derived and its cumulant approximation is discussed. The first paper is restricted to a general discussion, independent of a special choice of the Hamiltonian. The density functional representation may be considered as a step towards a formulation of a renormalized quantum chemistry. The lowest order cumulants of the characteristic functional are accessible to actual precision measurements; on the other hand, most experiments are correctly represented by a characteristic functional of the Gaussian type. The significance of the higher order correlations is neither theoretically nor experimentally disclosed yet, their possible importance for biological systems is mentioned, and the question is raised of how far quantum mechanics is empirically confirmed for extremely complex systems.
This chapter starts with the historical development of quantum mechanics and explanations of key concepts behind fundamental discoveries such as Planck's hypothesis, the photoelectric effect, Bohr's atomic model, Compton scattering, the de Broglie hypothesis, the Pauli exclusion principle, the Schrödinger equation, Heisenberg quantum mechanics and the uncertainty principle, the Born interpretation of wave function, the Davisson and Germer experiment, and Dirac relativistic quantum mechanics, which made important contributions to the foundation of modern quantum mechanics. Concepts like the particle properties of radiation, the wave properties of matter, quantized energy and momentum, and the idea that one can no longer know exactly where a single particle like an electron is at any instant of time are brought out clearly through this chapter. A list of important quantum mechanical parameters along with solved examples and unsolved exercises on the key concepts are included towards the end.
Quantum chemistry focuses on modelling and simulating the behaviour of molecular systems using the fundamental principles of quantum mechanics. However, the underlying equations, such as the Schrödinger equation for computing the ground state of N electrons, which is a partial differential equation defined on \mathbb{R}^{3N} , suffer from the curse of dimensionality. As a result, simulating even moderately sized molecules demands advanced techniques in analysis, approximation and reduced-order modelling for overcoming the naive computational complexity. In this workshop, the rapidly growing mathematical community working in the field together with several quantum chemists and physicists were gathered to discuss recent advances in areas such as (1) the mathematical and numerical analysis of standard models used in the field, including Density Functional Theory, Coupled Cluster, and the Density Matrix Renormalization Group (2) the development of efficient numerical methods, relying e.g. on the development of error bounds and (3) the opportunities of recent data-driven methods towards the approximation of wavefunctions or density matrices.