Bohmian mechanics as formulated originally in 1952, has been useful in the implementation of numerical methods applied to quantum mechanics. The scientific community though has had ever since a critical thought about it. Therefore, there are still points to be clarified and rectified. The two main problems are basically: Bohmian mechanics gives a privilege role to the position representation. Secondly, the current interpretation of Bohmian trajectories has been recently proven wrong. In this context, in Chapter 2, new complex Bohmian quantities are defined; so that they allow the capacity to formulate Bohmian mechanics in any arbitrary continuous representation, for instance, the momentum representation. This Chapter is fully based on two articles, regarding the proposed complex Bohmian formulation and its extension into momentum space. Chapter 3 deals with a redefinition and reinterpretation of the Bohmian trajectories from the handling of the continuity equation, this is done without any need of additional postulates or interpretations. Also, it is proved that Bohmian mechanics is actually more than a projective aspect of the Wigner function. As a third point, Chapter 4 presents a sytematic treatment of the hydrodynamic scheme of Bohmian mechanics. Then, a brief summary of the transport equations in Bohmian mechanics is done. Next, a unified hydrodynamic treatment is found for the Bohmian mechanics. This treatment is useful to sketch, a Bohmian treatment to efficiently find the steady value of the transmission integral. In Chapter 5 conclusions of this thesis are drawn.
Bohmian mechanics as formulated originally in 1952, has been useful in the implementation of numerical methods applied to quantum mechanics. The scientific community though has had ever since a critical thought about it. Therefore, there are still points to be clarified and rectified. The two main problems are basically: Bohmian mechanics gives a privilege role to the position representation. Secondly, the current interpretation of Bohmian trajectories has been recently proven wrong. In this context, in Chapter 2, new complex Bohmian quantities are defined; so that they allow the capacity to formulate Bohmian mechanics in any arbitrary continuous representation, for instance, the momentum representation. This Chapter is fully based on two articles, regarding the proposed complex Bohmian formulation and its extension into momentum space. Chapter 3 deals with a redefinition and reinterpretation of the Bohmian trajectories from the handling of the continuity equation, this is done without any need of additional postulates or interpretations. Also, it is proved that Bohmian mechanics is actually more than a projective aspect of the Wigner function. As a third point, Chapter 4 presents a sytematic treatment of the hydrodynamic scheme of Bohmian mechanics. Then, a brief summary of the transport equations in Bohmian mechanics is done. Next, a unified hydrodynamic treatment is found for the Bohmian mechanics. This treatment is useful to sketch, a Bohmian treatment to efficiently find the steady value of the transmission integral. In Chapter 5 conclusions of this thesis are drawn.
This chapter provides a fully comprehensive overview of the Bohmian formulation of quantum phenomena. It deals with a historical review of the difficulties found by Louis de Broglie, David Bohm and John Bell to convince the scientific community about the validity and utility of Bohmian mechanics. The chapter presents a formal explanation of Bohmian mechanics for nonrelativistic single-particle quantum systems. It explains a didactic introduction of the Bohmian formalism and a self-contained summary for any newcomer interested in using Bohmian mechanics in their daily research activity. The quantum theory revolves around the notions of particles and waves. Einstein died in 1955, convinced that a correct reformulation of quantum theory would preserve local causality. Aerodynamics and hydrodynamics are examples of such continuous material systems. The initial formulation of quantum mechanics with Bohmian trajectories developed by de Broglie and Bohm was performed for dynamical systems with associated velocities much slower than the speed of light.
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.
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.
Bohmian mechanics, developed by Bohm in 1952, provides an alternative interpretation to nonrelativistic quantum mechanics [1-3]. In the hydrodynamic formulation of quantum mechanics, the continuity equation and the quantum Hamilton-Jacobi equation (QHJE) are obtained by substituting the wave function expressed in terms of the real amplitude and the real action function into the time-dependent Schrödinger equation. Bohm’s analytical approach has been used to compute and interpret realvalued quantum trajectories from a precomputed wave function for a diverse range of physical processes [3-8]. In the synthetic approach, the quantum trajectory method has been developed as a computational tool to generate the wave function by evolving ensembles of real-valued quantum trajectories through the integration of the hydrodynamic equations on the fly [9]. Remarkable progress has been made in the use of T&F Cat # K11224, Chapter 18, Page 284, 15-9-2010 real-valued quantum trajectories for solving a wide range of quantum mechanical problems [10].
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.
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.