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Journal of Mathematical Physics

A center-of-mass principle for the multiparticle Schrödinger equation

Martin J. Mohlenkamp

Published Feb 1, 2010• 6 citations
Publisher

Abstract

The center-of-mass principle is the key to the rapid computation of the interaction of a large number of classical particles. Electrons governed by the multiparticle Schrödinger equation have a much more complicated interaction mainly due to their spatial extent and the antisymmetry constraint on the total wave function of the combined electron system. We present a center-of-mass principle for quantum particles that accounts for this spatial extent, the antisymmetry constraint, and the potential operators. We use it to construct an algorithm for computing a size-consistent approximate wave function for large systems with simple geometries.

DOI
10.1063/1.3290747

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The center-of-mass principle is the key to the rapid computation of the interaction of a large number of classical particles. Electrons governed by the multiparticle Schrödinger equation have a much more complicated interaction mainly due to their spatial extent and the antisymmetry constraint on the total wave function of the combined electron system. We present a center-of-mass principle for quantum particles that accounts for this spatial extent, the antisymmetry constraint, and the potential operators. We use it to construct an algorithm for computing a size-consistent approximate wave function for large systems with simple geometries.
University of Colorado APPM preprint number 554. The wavefunction for the multiparticle Schrödinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they impose additional structural constraints on the determinants, such as orthogonality between orbitals or an excitation pattern. We present a method without any such constraints, by which we hope to obtain much more efficient expansions, and insight into the inherent structure of the wavefunction. We use an integral formulation of the problem, a Green’s function iteration, and a fitting procedure based on the computational paradigm of separated representations. The core procedure is the construction and solution of a matrix-integral system derived from antisymmetric inner products involving the potential operators. We show how to construct and solve this system with computational complexity competitive with current methods.
The wavefunction for the multiparticle Schrödinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they impose additional structural constraints on the determinants, such as orthogonality between orbitals or an excitation pattern. We present a method without any such constraints, by which we hope to obtain much more efficient expansions and insight into the inherent structure of the wavefunction. We use an integral formulation of the problem, a Green’s function iteration, and a fitting procedure based on the computational paradigm of separated representations. The core procedure is the construction and solution of a matrix-integral system derived from antisymmetric inner products involving the potential operators. We show how to construct and solve this system with computational complexity competitive with current methods.
The hydrogen atom can be considered a two-particle system, an electron and a proton, with the Coulomb potential acting between them. This chapter shows how to solve the Schrodinger equation for the wave function of the two-particle system. It introduces the coordinates of the center of mass, which will allow us to split the Schrodinger equation into two independent equations, one for the center of mass motion and another for the relative motion of the electron and proton. The left- hand side of the Schrodinger equation depends solely on the spatial variables, whereas the right-hand side depends solely on time. The wave function can be written as a product of the spatial and time-dependent parts. It is very similar in form to the Schrodinger equation for the hydrogen atom except it involves two Laplacians. Since the Laplacians act on separate variables, the chapter helps to solve the Schrodinger equation using the method of separate variables.
The one-particle Schrödinger and Dirac equations are derived, without making any quantization hypothesis, from the postulate that an elementary particle is a physical wave packet of dynamically varying form and size, rather than a pointlike object located somewhere within the support of a wavefunction that serves only as a mathematical probability amplitude. An isolated multiparticle system can, similarly, be described in principle as a set of interacting wave packets governed by coupled one-particle equations, a picture from which, in the nonrelativistic limit, the multiparticle Schrödinger equation can be obtained as a sufficiency condition for the system to have a conserved total energy equal to a particular value E .
We discuss the conditions for the classicality of quantum states with a very large number of identical particles. By defining the center of mass from a large set of Bohmian particles, we show that it follows a classical trajectory when the distribution of the Bohmian particle positions in a single experiment is always equal to the marginal distribution of the quantum state in physical space. This result can also be interpreted as a single experiment generalization of the well-known Ehrenfest theorem. We also demonstrate that the classical trajectory of the center of mass is fully compatible with a quantum (conditional) wave function solution of a classical non-linear Schrödinger equation. Our work shows clear evidence for a quantum–classical inter-theory unification, and opens new possibilities for practical quantum computations with decoherence.
The method of generating a family of new solutions starting from any wave function satisfying the nonlinear Schrödinger equation in a harmonic potential proposed recently [ J. J. Garc\'ıa-Ripoll, V. M. Pérez-Garc\'ıa, and V. Vekslerchik, Phys. Rev. E {\bf 64}, 056602 (2001)] is extended to many-body theory of mutually interacting particles. Our method is based on a generalization of the displacement operator known in quantum optics and results in the separation of the center of mass motion from the internal dynamics of many-body systems. The center of mass motion is analyzed for an anisotropic rotating trap and a region of instability for intermediate rotational velocities is predicted.