There are various possibilities in defining Born approximations for the evolution of density matrices. They differ, however, from the ordinary Born approximation for pure states by the fact that they do not, in general, conserve the fundamental properties of physical states. We shall describe these possibilities geometrically in the so-called Liouville space of Hilbert-Schmidt operators and investigate their significance in nonequilibrium dynamics. The results admit of an analogous interpretation in classical statistical mechanics.
There are various possibilities in defining Born approximations for the evolution of density matrices. They differ, however, from the ordinary Born approximation for pure states by the fact that they do not, in general, conserve the fundamental properties of physical states. We shall describe these possibilities geometrically in the so-called Liouville space of Hilbert-Schmidt operators and investigate their significance in nonequilibrium dynamics. The results admit of an analogous interpretation in classical statistical mechanics.
Semiclassical approximations to quantum dynamics are almost as old as quantum mechanics itself. In the approach pioneered by Wigner, the evolution of his quasiprobability density function on phase space is expressed as an asymptotic series in increasing powers of Planck's constant, with the classical Liouvillean evolution as leading term. Successive semiclassical approximations to quantum dynamics are defined by successive terms in the series. We consider a complementary approach, which explores the quantum-clssical interface from the other direction. Classical dynamics is formulated in Hilbert space, with the Groenewold quasidensity operator as the image of the Liouville density on phase space. The evolution of the Groenewold operator is then expressed as an asymptotic series in increasing powers of Planck's constant. Successive semiquantum approximations to classical dynamics are defined by successive terms in this series, with the familiar quantum evolution as leading term.
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.
Despite early developments on the foundations of quantum mechanics concern the wave function, quantum statistics has been developed with the density matrix formalism, leading to very important results in explaining molecular observations. Only recently, several authors argued a new interpretation by focusing on the wave function representing the quantum state of an isolated system, showing how a single wave function can exhibit statistical properties and generate the same results expected in the standard quantum statistical framework. Starting from these results, investigation on the foundations of quantum statistical mechanics has gained recently a renewed interest. As a matter of fact, the possibility of studying single molecule properties as well as the need of a better understanding of the effect of quantum dynamics, in order to develop new nanoscaled materials suitable to quantum computing tasks, have opened new intriguing questions leading to quantum statistical approaches far from being well understood and accepted. In this framework the behaviour of a single realization of quantum systems has gained a central role in the description of molecular systems. Furthermore, in recent years, an increasing number of studies has been presented on quantum dynamics through the numerical solution of the Schrödinger equation for systems of interacting components. These studies demonstrates that Quantum Dynamics Simulations could be a practicable route. In order to study phenomena such as dissipation, relaxation and thermalization, the focus has to be moved from isolated molecules to modular systems made of mutual interacting components, with model Hamiltonians possessing a sufficiently low dimensional representation. An important issue concerns the rules to be employed for the choice of the initial quantum state for the simulation of isolated systems. As long as one considers molecular degrees of freedom interacting with a (model) environment, there are no reasons to select a particular quantum state for the overall system and, therefore, a random choice has to be performed amongst a well defined statistical ensemble of pure states. Furthermore, one would like to operate a choice assuring that the simulation of the system is in a well defined thermal state with given temperature. This necessarily calls for a statistical description like for classical systems. A useful parametrization of the wave function will be presented in order to highlight the most appropriate variable for the statistical analysis. In particular some of them, called phases, retain all the dynamical information whereas the others, called populations, are the constants of motion. The latter, in particular are very important because they describe the equilibrium properties strictly related to the thermodynamic description. Since the dynamics of wave function does not supply any information about populations, the definition of a probability distribution on these variables is required. Different probability distributions on populations have been proposed, only on the bases of reasonable assumptions and they validation has been performed only with a posteriori considerations. In particular Fresch and Moro have demonstrated how the agreement with thermodynamics can be employed to discriminate different probability distributions on pure states. This had led the uniform ensembles to be, up to now, the most self-consistent models for quantum pure states. However, in this thesis I will highlight a drawback of the uniform distribution ensemble that can be described as follow: if we bring into contact two systems, even through a perturbative interaction, we are not able to describe the equilibrium properties after the interaction within the uniform distribution statistics, since the uniform character is lost. It represents a severe shortcoming of the statistical ensemble from a methodological point of view, since closed systems can be always considered as the result of interaction among previously isolated systems. On the other hand this drawback introduces a further requirement of a different nature that can be used for the definition of a new statistical ensemble. In this work I intend to find and characterize a statistical ensemble for populations that overcomes the drawbacks of the uniform distribution of pure states. The invariance of the thermal state in the coupling of identical systems will be used as a guideline in the definition af a new probability distribution on populations. Such an ensemble for pure states, called Thermalization Resilient Ensemble, provides a convenient framework for treating the interactions between quantum systems, as long as the structure of the statistical distribution is preserved and the identification of thermodynamic properties is assured. In perspective it should be the privileged statistical ensemble to implement Quantum Dynamics Simulations. Once the average properties of the Thermalization Resilient Ensemble have been introduced, I will obtain a probability distribution on pure states with the use of a geometrical analysis on the Hilbert space. The surface elements of an ellipsoidal manifold will be related to the probability density on populations. As a matter of fact the explicit form of the probability distribution is a prerequisite in order to perform Quantum Dynamical Simulations. However the results obtained through the geometrical analysis cannot be easily extended to systems with unbounded energy spectrum and an alternative strategy has been developed. A scaling algorithm on the basis of the uniform statistical ensemble will be described and this allows a well defined sampling of a probability distribution with desired averages. In this framework I demonstrate the emergence of thermodynamic behavior in the limit of macroscopic systems. In the last part of the thesis I consider the dynamical features of the thermalization experiment. Two identical systems, initially at different temperature, will be brought in interaction and the analysis of the final equilibrium state will be performed for two different generic forms of the interaction Hamiltonian, highlighting how the statistical approach can be very useful in the definition of the equilibrium in complex quantum systems.
A quantum mechanical representation suitable for studying the time evolution of quantum densities in phase space is proposed and examined in detail. This representation on ℒ2 (2) phase space is based on definitions of the operators P̂ and Q̂ in phase space that satisfy various correspondences for the Liouville equation in classical and quantum phase space, as well as quantum position and momentum ℒ2 (1) spaces. The definitions presented here, P̂=p/2−iℏ∂/∂q and Q̂=q/2+iℏ∂/∂p, are related to definitions that have been recently proposed [J. Chem. Phys. 93, 8862 (1990)]. The resulting quantum phase space representation shares many of the mathematical properties of usual representations in coordinate and momentum spaces. Within this representation, time evolution equations for complex-valued functions (wave functions) and their square magnitudes (distribution functions) are derived, and it is shown that the coordinate and momentum space time evolution equations can be recovered by a simple Fourier projection. The phase space quantum probability conservation equation obtained is a good illustration of the quantization rule that requires one to replace the classical Poisson bracket between the Hamiltonian and the probability density with the quantum commutator between the corresponding operators. The possible classical analogs to quantum probabilities densities are also considered and some of the present results are illustrated for the dynamics of the coherent state.
We deduce the Born rule from a purely statistical take on quantum theory within minimalistic math-setup. No use is required of quantum postulates. One exploits only rudimentary quantum mathematics—a linear, not Hilbert’, vector space—and empirical notion of the Statistical Length of a state. Its statistical nature comes from the lab micro-events (detector-clicks) being formalized into the C -coefficients of quantum superpositions. We also comment that not only has the use not been made of quantum axioms (scalar-product, operators, interpretations , etc.), but that the involving thereof would be, in a sense, inconsistent when deriving the rule. In point of fact, the quadratic character of the statistical length, and even not (the ‘physics’ of) Born’s formula, represents a first step in constructing the mathematical structure we name the Hilbert space of quantum states.
Abstract For present purposes, the first thing to recall about quantum mechanics is that all dynamical quantities, instead of being functions of the location of a system in phase space as in classical mechanics, are now represented by operators in a Hilbert space of quantum states. In particular, the quantum analog of the classical phase space distribution function is the quantum mechanical density matrix. Since this is seldom discussed in introductory texts on either quantum mechanics or statistical mechanics, it may be helpful to summarize some of its basic properties.