Abstract We observe that Schrödinger’s equation may be written as two real coupled Hamilton–Jacobi (HJ)-like equations, each involving a quantum potential. Developing our established programme of representing the quantum state through exact free-standing deterministic trajectory models, it is shown how quantum evolution may be treated as the autonomous propagation of two coupled congruences. The wavefunction at a point is derived from two action functions, each generated by a single trajectory. The model shows that conservation as expressed through a continuity equation is not a necessary component of a trajectory theory of state. Probability is determined by the difference in the action functions, not by the congruence densities. The theory also illustrates how time-reversal symmetry may be implemented through the collective behaviour of elements that individually disobey the conventional transformation ( $$\mathrm{T}$$ T ) of displacement (scalar) and velocity (reversal). We prove that an integral curve of the linear superposition of two vectors can be derived algebraically from the integral curves of one of the constituent vectors labelled by integral curves associated with the other constituent. A corollary establishes relations between displacement functions in diverse trajectory models, including where the functions obey different symmetry transformations. This is illustrated by showing that a ( $$\mathrm{T}$$ T -obeying) de Broglie-Bohm trajectory is a sequence of points on the (non- $$\mathrm{T}$$ T ) HJ trajectories, and vice versa.
Abstract We observe that Schrödinger’s equation may be written as two real coupled Hamilton–Jacobi (HJ)-like equations, each involving a quantum potential. Developing our established programme of representing the quantum state through exact free-standing deterministic trajectory models, it is shown how quantum evolution may be treated as the autonomous propagation of two coupled congruences. The wavefunction at a point is derived from two action functions, each generated by a single trajectory. The model shows that conservation as expressed through a continuity equation is not a necessary component of a trajectory theory of state. Probability is determined by the difference in the action functions, not by the congruence densities. The theory also illustrates how time-reversal symmetry may be implemented through the collective behaviour of elements that individually disobey the conventional transformation ( T T ) of displacement (scalar) and velocity (reversal). We prove that an integral curve of the linear superposition of two vectors can be derived algebraically from the integral curves of one of the constituent vectors labelled by integral curves associated with the other constituent. A corollary establishes relations between displacement functions in diverse trajectory models, including where the functions obey different symmetry transformations. This is illustrated by showing that a ( T T -obeying) de Broglie-Bohm trajectory is a sequence of points on the (non- T T ) HJ trajectories, and vice versa.
We observe that Schrodinger's equation may be written as two real coupled Hamilton-Jacobi (HJ)-like equations, each involving a quantum potential. Developing our established programme of representing the state through exact free-standing deterministic trajectory models, it is shown how quantum evolution may be treated as the autonomous propagation of two coupled congruences. The wavefunction at a point is derived from two action functions, each generated by a single trajectory. The model shows that conservation as expressed through a continuity equation is not a necessary component of a trajectory theory of state; probability is determined by the difference in the actions, and we prove that it is not generated by the densities of the two HJ congruences. The theory also illustrates how time-reversal symmetry may be implemented by transformations that disobey the conventional transformation (T) of displacement components (scalars) and velocity (reversal); rather, the time-reversal transform of one flow is the T-reversal of the other. We prove a theorem whereby an integral curve of the linear superposition of two vectors is derived algebraically from the integral curves of one of the constituent vectors labelled by integral curves associated with the other constituent. A corollary establishes relations between displacement functions in diverse trajectory models, in particular where the functions obey different symmetry transformations. This is illustrated by showing that a (T-obeying) de Broglie-Bohm trajectory is a sequence of points on the (non-T) HJ trajectories, and vice versa.
Pursuing the Hamiltonian formulation of the de Broglie-Bohm (deBB) theory presented in the preceding paper, the Hamilton-Jacobi (HJ) theory of the wave-particle system is developed. It is shown how to derive a HJ equationfor the particle, which enables trajectories to be computed algebraically using Jacobi's method. Using Liouville's equation in the HJ representation we find the restriction on the Jacobi solutions which implies the quantal distribution. This gives a first method for interpreting the deBB theory in HJ terms. A second method proceeds via an explicit solution of the field+particle HJ equation. Both methods imply that the quantum phase may be interpreted as an incomplete integral. Using these results and those of the first paper it is shown how Schrodinger's equation can be represented in Liouvillian terms, and vice versa. The general theory of canonical transformations that represent quantum unitary transformations is given, and it is shown in principle how the trajectory theory may be expressed in other quantum representations. Using the solution found for the total HJ equation, an explicit solution for the additional field containing a term representing the particle back-reaction is found. The conservation of energy and momentum in the model is established, and a weak form of the action-reaction principle is shown to hold. Alternative forms for the Hamiltonian are explored and it is shown that, within this theoretical context, the deBB theory is not unique. The theory potentially provides an alternative way of obtaining the classical limit.
In the framework of the exact factorization of the time-dependent electron-nuclear wave function, we investigate the possibility of solving the nuclear time-dependent Schrödinger equation based on trajectories. The nuclear equation is separated in a Hamilton-Jacobi equation for the phase of the wave function, and a continuity equation for its (squared) modulus. For illustrative adiabatic and nonadiabatic one-dimensional models, we implement a procedure to follow the evolution of the nuclear density along the characteristics of the Hamilton-Jacobi equation. Those characteristics are referred to as quantum trajectories, since they are generated via ordinary differential equations similar to Hamilton's equations, but including the so-called quantum potential, and they can be used to reconstruct exactly the quantum-mechanical nuclear wave function, provided infinite initial conditions are propagated in time.
Classical mechanics admits multiple equivalent formulations, from Newton's equations to the variational Lagrange-Hamilton framework and the scalar Hamilton-Jacobi (HJ) theory. In the HJ formulation, classical ensembles evolve through the continuity equation for a real density ρ=R2 coupled to Hamilton's principal function S. Here we develop a complementary formulation, the Hamilton-Jacobi-Schrödinger (HJS) theory, by embedding the pair (R,S) into a single complex field. Starting from a completely general complex ansatz ψ=f(R,S)eig(R,S), and imposing two minimal structural requirements, we obtain a unique map $ψ= R\, e^{iS/κ}\, $ together with a linear HJS equation whose ∣κ∣→0 limit reproduces the HJ formulation exactly. Remarkably, when Re(κ)=0, essential features of quantum mechanics, superposition, operator algebra, commutators, the Heisenberg uncertainty principle, Born's rule and unitary evolution, follow naturally as structural consistency conditions. HJS thus provides a unified mathematical viewpoint in which classical and quantum dynamics appear as different limits of a single underlying structure.
In a recent publication, Goldfarb et al. have proposed a new trajectory scheme to solve quantum problems: Bohmian mechanics with complex action BOMCA . According to these authors, their contribution represents “a novel formulation of Bohmian mechanics.” In our opinion, rather than a new formulation of Bohmian mechanics, the proposal of Goldfarb et al. consists of a novel quantum computational scheme, which is based on solving the complex trajectory equations resulting from an already known complex version of Bohmian dynamics. On the other hand, Goldfarb et al. also claimed that their numerical scheme describes “fully local complex quantum trajectories,” with the reward of a significantly higher degree of localization than in the conventional Bohmian mechanics by lowering the magnitude of the quantum potential. At least from a theoretical and interpretative point of view, we consider that it is very important to clarify what “fully local quantum trajectories” means. Bohmian mechanics is a nonlocal theory because standard quantum mechanics is a nonlocal theory. This nonlocality manifests via the presence of a quantum potential, and therefore the corresponding quantum trajectories will display features that reflect such nonlocality. Something similar should also occur for any trajectory-based approach that intends to be equivalent to standard quantum mechanics. In this Comment we would like to provide a general discussion on these two aspects arising from the work of Goldfarb et al., which can be of much interest to the Chemical Physics community. In particular, we would like to stress the special interest relying on how the term locality should be employed. The approach of Goldfarb et al. starts with the timedependent quantum Hamilton-Jacobi equation. This equation was considered by Leacock and Padgett in 1983 within the context of the quantum transformation theory as a way to obtain bound-state energy levels of quantum systems with no need to calculate the corresponding eigenfunctions. According to Leacock and Padgett, the quantum Hamilton-Jacobi equation can be either stated as a postulate as done by these authors or derived from the Schrodinger equation through a simple connection formula. In the second case, the quantum action corresponds to the complex phase of the wave function when the latter is expressed as a pure complex exponential function. This relationship allows one to pass straightforwardly from the quantum Hamilton-Jacobi formalism to the standard one in terms of the time-dependent Schrodinger and vice versa . Although both the Ansatz and the formulation used by Leacock and Padgett are similar to those considered in the standard quantum WKB semiclassical approximation, as pointed out by these authors, their approach conceptually differs from the WKB one. Within Bohmian mechanics, energy eigenstates present an inconvenience: they give rise to zero velocity fields. Hence, when particles are described by this type of states, they will remain steady motionless . To overcome this problem, Floyd and Faraggi and Matone developed timeindependent quantum Hamilton-Jacobi-like formulations starting from real bipolar Ansatze, though they did not claim full equivalence with standard quantum mechanics regarding their predictions. Later, John proposed a timedependent complex quantum trajectory formalism based on the same connection formula mentioned by Leacock and Padgett to study the dynamics associated with some simple analytical cases, such as the harmonic oscillator or the step barrier. This “modified de Broglie–Bohm approach to quantum mechanics,” as termed by John, is formally equivalent to the BOMCA formulation of Goldfarb et al. Nevertheless, we would like to specify that, due to the fundamental theoretical nature of John’s contribution, a separate calculation of the wave function is required in order to obtain the corresponding trajectories John makes use of the “guiding wave” idea from Bohmian mechanics . Meanwhile, in the version of Goldfarb et al. the modified de Broglie–Bohm approach is formulated in terms of a closed set of equations in the spirit of quantum hydrodynamical formalisms , which avoids the calculation of the wave functions, thus providing a new, practical use to such an approach. Furthermore, within the approach of Goldfarb et al., the expression for the quantum force happens to be typically much smaller than in standard Bohmian mechanics. On the other hand, we would also like to note that a related formulation has also been used by Chou and Wyatt, though they developed a different, novel numerical scheme to tackle the problem of bound-energy levels and scattering in one dimension. When trying to understand the quantum-classical correspondence from the perspective of a WKB-like formulation of Bohmian mechanics WKB-BM , Sanz and co-workers reached the complex quantum HamiltonJacobi equation the same year as John, but independently. The WKB-BM formulation constitutes an excellent, compreTHE JOURNAL OF CHEMICAL PHYSICS 127, 197101 2007