Starting with a polar decomposition of the wavefunction, it is shown that the probability and energy density currents are explicit functionals of the probability and energy densities. At a non-reduced level and for a (n 1 +n 2 )-particle system, the expression of these functionals is exactly calculated. This leads to a system of coupled equations equivalent to the Schrodinger equation. The probability and energy densities are unknown. Some properties of the functionals are analysed and the particular case of a one-body Hamiltonian studied.
Starting with a polar decomposition of the wavefunction, it is shown that the probability and energy density currents are explicit functionals of the probability and energy densities. At a non-reduced level and for a (n 1 +n 2 )-particle system, the expression of these functionals is exactly calculated. This leads to a system of coupled equations equivalent to the Schrodinger equation. The probability and energy densities are unknown. Some properties of the functionals are analysed and the particular case of a one-body Hamiltonian studied.
To avoid confusion, it is necessary to be quite explicit about what is assumed and what is to be proved. A. Klein, Phys. Rev. 121, 950 (1961) Summary The topic of this chapter is functionals that provide a concise formulation for thermodynamic quantities and Green's function methods in interacting many-body systems. Building upon the instructive examples of density functional theory and the Hartree– Fock approximation, functionals of the Green's function are developed to provide a framework for practical methods used extensively in many-body perturbation theory (Chs. 9–15), dynamical mean-field theory (Chs. 16–20), and their combination in Ch. 21. Functional concepts give a firm foundation for those methods, for example, they give the conditions for approximations to obey conservation laws. Additional background and specific aspects are in App. H. Many physical quantities can be expressed as functionals , i.e., they depend on an entire function.1 For example, in the quantum variational method to determine a wavefunction, the total energy of a system of many electrons is a functional of a many-body trial wavefunction ( r 1 , r 2 , …): it is the expectation value of the hamiltonian. At the variational minimum, assuming the trial wavefunction is completely flexible, one finds the many-body Schrödinger equation for the ground state. Many of the properties we are interested in are, formally, simple functionals of the ground- or excited-state wavefunctions. In the search for feasible ways to calculate properties such as excitation spectra, we are led to different types of functional. The idea is to deal only with a physical, measurable quantity Q of interest and a variational functional E [ Q ] of this quantity. The variational character of E allows one to derive equations that determine Q 0 , the value of Q for the system in a desired state, typically the ground state or equilibrium state at T ≠ 0. Other properties should be different functionals F m [ Q ] that can then be evaluated at Q = Q 0 . This strategy is outlined in Fig. 8.1. To appreciate the power of such approaches, one can consider the impact of density functional theory, which is formulated as a functional of the density n ( r ) of electrons; it is defined for a range of densities and the variational minimum for the energy functional E [ n ] leads to equations to determine the actual ground-state density n 0 ( r ) and total energy E 0 .
In this work, we start from the problem of quantizing the relativistic Hamiltonian of a free massive particle (rest mass different from 0), a problem exceptionally difficult in the standard approaches to quantum mechanics. In fact, in tempered distribution state space, we find the natural way to define the relativistic Hamiltonian operator and its associated Schrödinger equation The existence of a linear continuous Hermitian operator associated with the Einstein's Hamiltonian of a free particle, defined on the entire tempered distribution space, automatically implies the conservation of Born probability flux (which doesn't mean the conservation of particles number, rather it implies the conservation of the total relativistic energy of the solution wave). We, then, deduce the continuity equation for the Born probability density and study some its different (but equivalent) expressions. We determine some possible forms of probability currents and flux velocity fields associated with the particle evolution. We provide the relativistic invariant expression for both Schrödinger equation and probability flux continuity equations.
A density-matrix formulation of the ab initio methods of nonrelativistic quantum mechanics is presented. The variational equations for the standard calculational techniques of molecular quantum mechanics are derived from a single expression for the total energy of an N-particle system. A generalization of the Hohenberg-Kohn theorem is proved, showing that the ground-state energy of a many-body Hamiltonian is a functional of the single-particle density matrix and hence of the first-order reduced-density function (the diagonal of which is the particle density of the standard theorem). The theorem is used to develop a new method to calculate the total energy and single-particle properties of the many-body problem.
Schrödinger's equation can be considered as a diffusion equation with a diffusion coefficient β2=ℏ/2m. In this article, we explore the implications of this view. Rewriting the wave function in a polar form and transforming Schrödinger's equation into two real equations, we show that one of them reduces to the continuity equation, and the other, a nonlinear dynamical equation for the probability density. Considering these two equations as if they were the basic equations of quantum mechanics, we apply them to several one-dimensional quantum systems. We show the dispersive properties in the probability densities of stationary states of a particle in a rigid box and in harmonic potential; quasi-classical Gaussian probability densities of a free particle; and coherent states and squeezed states of the harmonic oscillator. We also present the soliton as a quantum mechanical representation of a free particle. We discuss the meaning of the diffusion coefficient β2 for each quantum system using a density plot.
The Schrödinger equation for the wave functions is used to derive a linear partial differential equation for the time-dependent probability densities, ħ24m δ3P(x, t)δx3 = 2V(x) δPδx + V′P(x, t) − 2δε(x, t)δx − mδj(x, t)δt, where P(x, t), ε(x, t), j(x, t) are the time-dependent position, energy, and current densities, respectively. In the limiting case where the system is in the nth quantum state, it is shown that this partial differential equation reduces to the previously derived third-order ordinary differential equation for the probability position density.