In this chapter we provide simulations of Bohmian trajectories and probability distributions for a variety of linear potentials. We also discuss the possible physics-analogous interpretations of the model parameters from the previous chapter, in terms of which these simulations are shown. We hope this chapter can be inspirational to all those readers who also believe that the quantum physics– like research orientation is really the next important step to take.
In this chapter we provide simulations of Bohmian trajectories and probability distributions for a variety of linear potentials. We also discuss the possible physics-analogous interpretations of the model parameters from the previous chapter, in terms of which these simulations are shown. We hope this chapter can be inspirational to all those readers who also believe that the quantum physics– like research orientation is really the next important step to take.
Perhaps because of the popularity that trajectory-based methodologies have always had in Chemistry and the important role they have played, Bohmian mechanics has been increasingly accepted within this community, particularly in those areas of the theoretical chemistry based on quantum mechanics, e.g., quantum chemistry, chemical physics, or physical chemistry. From a historical perspective, this evolution is remarkably interesting, particularly when the scarce applications of Madelung's former hydrodynamical formulation, dating back to the late 1960s and the 1970s, are compared with the many different applications available at present. As also happens with classical methodologies, Bohmian trajectories are essentially used to described and analyze the evolution of chemical systems, to design and implement new computational propagation techniques, or a combination of both. In the first case, Bohmian trajectories have the advantage that they avoid invoking typical quantum-classical correspondence to interpret the corresponding phenomenon or process, while in the second case quantum-mechanical effects appear by themselves, without the necessity to include artificially quantization conditions. Rather than providing an exhaustive revision and analysis of all these applications (excellent monographs on the issue are available in the literature for the interested reader, which can be consulted in the bibliography here supplied), this Chapter has been prepared in a way that it may serve the reader to acquire a general view (or impression) on how Bohmian mechanics has permeated the different traditional levels or pathways to approach molecular systems in Chemistry: electronic structure, molecular dynamics and statistical mechanics. This is done with the aid of some illustrative examples -- theoretical developments in some cases and numerical simulations in other cases.
In this chapter, we take a deeper look at a number of interesting and important models that contain one or two particles. We focus on examples, from a variety of settings and fields, with the goal of not only finding relevant physical phenomena occurring in these systems, but also giving the reader a place where they can actually practise much of what has been said previously throughout the book. In some cases, straight application of the methods explained earlier suffices, while in some others slightly different (yet related) methods are needed. Most of the models studied in this chapter are justified in chapters 4 and 5, sometimes in full. Other times, the justification from chapters 4 and 5 may be only partial, and the interested reader is encouraged to consult more specialized literature in the subject.
This chapter provides a comprehensive overview of the Bohmian formulation of quantummechanics. It starts with a historical review of the difficulties found by Louis de Broglie, David Bohm, and John S. Bell to convince the scientific community about the validity and utility of Bohmian mechanics. Then, a formal explanation of Bohmian mechanics for nonrelativistic, single-particle quantum systems is presented. The generalization to many-particle systems, where the exchange interaction and the spin play an important role, is also presented. After that, the measurement process in Bohmian mechanics is discussed. It is emphasized that Bohmian mechanics exactly reproduces the mean value and temporal and spatial correlations obtained from the standard, that is the Copenhagen or orthodox, formulation. The ontological characteristics of Bohmian mechanics provide a description of measurements as another type of interaction without the need for introducing the wave function collapse. Several solved problems are presented at the end of the chapter, giving additional mathematical support to some particular issues. A detailed description of computational algorithms to obtain Bohmian trajectories from the numerical solution of the Schro¨dinger or the Hamilton-Jacobi equations are presented in an appendix. The motivation of this chapter is twofold: first, as a didactic introduction to Bohmian formalism, which is used in the subsequent chapters, and second, as a self-contained summary for any newcomer interested in using Bohmian mechanics in his or her daily research activity.
Short introduction to Bohmian mechanics Sheldon Goldstein in a Foundations of Physics paper [1] indicates (p. 341): “Since macroscopic objects are normally regarded as built out of microscopic constituents …there can be no problem of macroscopic reality per se in Bohmian mechanics.” Goldstein in the same paper remarks (p. 342) that this | ψ | 2 has “a status very much the same as that of a thermodynamic equilibrium.” Basil Hiley the closest collaborator of David Bohm, says the following (Hiley [2] (p. 2)): “What Bohm (1952a; 1952b) did was to show how to retain a description of all the usual properties of a classical world and yet remain completely within the quantum formalism.” The Bohm (1952) [3] [4] references in that quote refer to the original work of Bohm in which he sets out the basics of the Bohmian mechanics. As we will see later in the next section of this chapter, the appearance of an “additional term” in the Hamilton-Jacobi equation, is the hallmark of Bohmian mechanics and it is very often termed the “quantum potential.” Hiley [2] (p. 2) remarks that since the Bohmian momentum is a well-defined function of position and time, an ensemble of trajectories can be found when the quantum potential is non-zero. A unique, classical path is found when the quantum potential is zero. From the outset, we hope the reader can savor the beauty of this simple but very powerful result. Bohmian mechanics indeed shows this very gentle transition from quantum mechanics to classical mechanics via the value of the quantum potential.
In this monograph I present the basic structure of an interpretation of quantum mechanics. Chapter 1 outlines the central ideas behind the interpretation and illustrates them by means of examples: Subsequent chapters fill in the details of the interpretation. But it is important to begin by explaining what I take an interpretation of quantum mechanics to be, and why any further interpretation needs to be offered. After all, quantum mechanics (in some form) is by now both a foundation for much of contemporary physics and a veteran of more than sixty years of intermittent but sometimes intense reflection on its content and meaning. What more can be, or should be, said about the interpretation of this theory? Many physicists believe that no more needs to be said: that there is basically only one way of understanding quantum mechanics, due to Bohr, Heisenberg, Pauli, and others, and that the only remaining interpretative task is that of the physics teacher, who seeks to perfect ways of conveying this understanding to new generations of students. Sir Rudolf Peierls, one of the more lucid and distinguished of these physicists, even objects to the use of the familiar term ‘Copenhagen interpretation’ to refer to the way of understanding quantum mechanics due to Bohr, Heisenberg, Pauli, and others. Because this sounds as if there were several interpretations of quantum mechanics. There is only one. There is only one way in which you can understand quantum mechanics.[…]
This chapter provides a comprehensive overview of the Bohmian formulation of quantum mechanics. It starts with a historical review of the difficulties found by Louis de Broglie, David Bohm, and John S. Bell to convince the scientific community about the validity and utility of Bohmian mechanics. Then, a formal explanation of Bohmian mechanics for nonrelativistic, single-particle quantum systems is presented. The generalization to many-particle systems, where the exchange interaction and the spin play an important role, is also presented. After that, the measurement process in Bohmian mechanics is discussed. It is emphasized that Bohmian mechanics exactly reproduces the mean value and temporal and spatial correlations obtained from the standard, that is the Copenhagen or orthodox, formulation. The ontological characteristics of Bohmian mechanics provide a description of measurements as another type of interaction without the need for introducing the wave function collapse. Several solved problems are presented at the end of the chapter, giving additional mathematical support to some particular issues. A detailed description of computational algorithms to obtain Bohmian trajectories from the numerical solution of the Schrodinger or the Hamilton-Jacobi equations are presented in an appendix. The motivation of this chapter is twofold: first, as a didactic introduction to Bohmian formalism, which is used in the subsequent chapters, and second, as a self-contained summary for any newcomer interested in using Bohmian mechanics in his or her daily research activity.