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Journal of Physics A Mathematical and Theoretical

The variational method for density states a geometrical approach

Armando Figueroa, Octavio Castaños, Ramón López–Peña, Giuseppe Marmo

Published Aug 8, 2017• 1 citation
Publisher

Abstract

Abstract The conventional variational method is reformulated within a geometrical approach to quantum mechanics, both for finite and infinite dimensional Hilbert spaces. This geometrical setting allows us to deal not only with approximated eigenvalues and eigenstates, but also with approximated Schrödinger equations by means of Hamiltonian evolution equations associated with expectation value functions. We shall consider some specific examples where we extend our approach also to density matrices.

DOI
10.1088/1751-8121/aa84ba

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Abstract The conventional variational method is reformulated within a geometrical approach to quantum mechanics, both for finite and infinite dimensional Hilbert spaces. This geometrical setting allows us to deal not only with approximated eigenvalues and eigenstates, but also with approximated Schrödinger equations by means of Hamiltonian evolution equations associated with expectation value functions. We shall consider some specific examples where we extend our approach also to density matrices.
In quantum mechanics, states are described by density matrices. Though their probabilistic interpretation is rooted in ensemble theory, density matrices embody a known shortcoming. They do not completely express the physical realization of an ensemble. Conveniently, the outcome statistics of projective and positive operator-valued measurements do not depend on the ensemble realization, only on the density matrix. Here, we show how the geometric approach to quantum mechanics tracks ensemble realizations. We do so in two concrete cases of a finite-dimensional quantum system interacting with another one with (i) finite-dimensional Hilbert space, relevant for quantum thermodynamics, and (ii) infinite-dimensional Hilbert space, relevant for state-manipulation protocols.
In most cases solving a quantum mechanical problem exactly is not always possible. In such a case, an analytic solution to the Schrödinger equation is appropriate. This results to numerical solutions that may not necessarily be the best approach. Interest sometimes may not necessarily be in the detailed eigenfunctions, but rather in the energy levels and the qualitative features of the eigenfunctions. So, the numerical solutions are usually less intuitively reasonable. It is possible to find the values of the energy levels to be slightly sensitive to the deviation of the wave function from its true form. So, the expectation value of the energy for an approximate wave function can be a very good estimate of the corresponding energy eigenvalue. Using an approximate wave function dependent on some set of variational parameters and minimizing its energy by these variational parameters yield such energy estimates. This technique is the so-called variational method due to this minimization procedure.
Abstract We obtain accurate eigenvalues of the one-dimensional Schrödinger equation with a Hamiltonian of the form H g = H + gδ(x), where δ(x) is the Dirac delta function. We show that the well known Rayleigh–Ritz variational method is a suitable approach provided that the basis set takes into account the effect of the Dirac delta on the wavefunction. Present analysis may be suitable for an introductory course on quantum mechanics to illustrate the application of the Rayleigh–Ritz variational method to a problem where the boundary conditions play a relevant role and have to be introduced carefully into the trial function. Besides, the examples are suitable for motivating the students to resort to any computer-algebra software in order to calculate the required integrals and solve the secular equations.
For systems which obey quantum mechanics, the formulation of the problem of treating large numbers of particles is, of course, somewhat different than it is for classical systems. The microscopic description of the system is provided by a wave function which (in the absence of spin) is a function of the classical coordinates { q i }. The mathematical model is provided by a Hamiltonian operator H which is often obtained from the corresponding classical Hamiltonian by the replacement p i → ( ħ /i)(∂/∂ q i ). In other cases the form of the Hamiltonian operator is simply postulated. The microscopic dynamics are provided by the Schrödinger equation i ħ (∂Ψ/∂ t ) = H Ψ which requires as initial condition the knowledge of the wave function Ψ({ q i }, t ) at some initial time t 0 . (Boundary conditions on Ψ({ q i }, t ) must be specified as part of the description of the model as well.) The results of experiments in quantum mechanics are characterized by operators, usually obtained, like the Hamiltonian, from their classical forms and termed observables. Operators associated with observables must be Hermitian. In general, the various operators corresponding to observables do not commute with one another. It is possible to find sets of commuting operators whose mutual eigenstates span the Hilbert space in which the wave function is confined by the Schrödinger equation and the boundary conditions. A set of such (time independent) eigenstates, termed ψ ν ( q ), is a basis for the Hilbert space.
Adopting a geometric point of view on Quantum Mechanics is an intriguing idea since, we know that geometric methods are very powerful in Classical Mechanics then, we can try to use them to study quantum systems. In this paper, we summarize the construction of a general prescription to set up a well-defined and self-consistent geometric Hamiltonian formulation of finite-dimensional quantum theories, where phase space is given by the Hilbert projective space (as Kähler manifold), in the spirit of celebrated works of Kibble, Ashtekar and others. Within geometric Hamiltonian formulation quantum observables are represented by phase space functions, quantum states are described by Liouville densities (phase space probability densities), and Schrödinger dynamics is induced by a Hamiltonian flow on the projective space. We construct the star-product of this phase space formulation and some applications of geometric picture are discussed.