In the beginning, Maple had indexed names, entered as x[abc]; as early as Maple V Release 4 (mid 1990s), this would display as x_{abc}. So, x[1] could be used as x_{1}, a subscripted variable; but assigning a value to x_{1} created a table whose name was x. This had, and still has, undesirable side effects. See Table 0 for an illustration in which an indexed variable is assigned a value, and then the name of the concomitant table is also assigned a value. The original indexed name is destroyed by these steps.

At one time this quirk could break commands such as dsolve. I don't know if it still does, but it's a usage that those "in the know" avoid. For other users, this was a problem that cried out for a solution. And Maplesoft did provide such a solution by going nuclear - it invented the Atomic Variable, which subsumed the subscript issue by solving a larger problem.

The larger problem is this: Arbitrary collections of symbols are not necessarily valid Maple names. For example, the expression is not a valid name, and cannot appear on the left of an assignment operator. Values cannot be assigned to it. The Atomic solution locks such symbols together into a valid name originally called an Atomic Identifier but now called an Atomic Variable. Ah, so then x_{1 }can be either an indexed name (table entry) or a non-indexed literal name (Atomic Variable). By solving the bigger problem of creating assignable names, Maplesoft solved the smaller problem of subscripts by allowing literal subscripts to be Atomic Variables.

It is only in Maple 2017 that all vestiges of "Identifier" have disappeared, replaced by "Variable" throughout. The earliest appearance I can trace for the Atomic Identifier is in Maple 11, but it might have existed in Maple 10. Since Maple 11, help for the Atomic Identifier is found on the page

In Maple 17 this help could be obtained by executing help("AtomicIdentifier"). In Maple 2017, a help page for AtomicVariables exists.

In Maple 17, construction of these Atomic things changed, and a setting was introduced to make writing literal subscripts "simpler." With two settings and two outcomes for a "subscripted variable" (either indexed or non-indexed), it might be useful to see the meaning of "simpler," as detailed in the worksheet AfterMath.mw.

It passed through my mind it would be interesting to collect the links to the most relevant Mapleprimes posts about Quantum Mechanics using the Physics package of the last couple of years, to have them all accessible from one place. These posts give an idea of what kind of computation is already doable in quantum mechanics, how close is the worksheet input to what we write with paper and pencil, and how close is the typesetting of the output to what we see in textbooks.

At the end of each page linked below, you will see another link to download the corresponding worksheet, that you can open using Maple (say the current version or the version 1 or 2 years ago).

There is an equivalent set of Mapleprimes posts illustrating the Physics package tackling problems in General Relativity, collecting them is for one other time.

Edgardo S. Cheb-Terrab
Physics, Differential Equations and Mathematical Functions, Maplesoft

December 2017: This is, perhaps, one of the most complicated computations done in this area using the Physics package. To the best of my knowledge never before performed on a computer algebra worksheet. It is exciting to present a computation like this one. At the end the corresponding worksheet is linked so that it can be downloaded and the sections be opened, the computation be reproduced. There is also a link to a pdf with everything open. Special thanks to Pascal Szriftgiser for bringing this problem. To reproduce the computations below, please update the Physics library with the one distributed from the Maplesoft R&D Physics webpage.

June 17, 2020: updated taking advantage of new features of Maple 2020.1 and Physics Updates v.705. Submitted to arxiv.org.

January 25, 2021: updated in the arXiv and submitted for publication in Computer Physics Communications.

Quantum Runge-Lenz Vector and the Hydrogen Atom,

the hidden SO(4) symmetry using Computer Algebra

Pascal Szriftgiser^{1} and Edgardo S. Cheb-Terrab^{2}

(1) University of Lille, CNRS, UMR 8523 - PhLAM - Physique des Lasers, Atomes et Molécules, F-59000 Lille, France

(2) Maplesoft

Abstract

Pauli first noticed the hidden SO(4) symmetry for the Hydrogen atom in the early stages of quantum mechanics [1]. Departing from that symmetry, one can recover the spectrum of a spinless hydrogen atom and the degeneracy of its states without explicitly solving Schrödinger's equation [2]. In this paper, we derive that SO(4) symmetry and spectrum using a computer algebra system (CAS). While this problem is well known [3, 4], its solution involves several steps of manipulating expressions with tensorial quantum operators, simplifying them by taking into account a combination of commutator rules and Einstein's sum rule for repeated indices. Therefore, it is an excellent model to test the current status of CAS concerning this kind of quantum-and-tensor-algebra computations. Generally speaking, when capable, CAS can significantly help with manipulations that, like non-commutative tensor calculus subject to algebra rules, are tedious, time-consuming and error-prone. The presentation also shows a pattern of computer algebra operations that can be useful for systematically tackling more complicated symbolic problems of this kind.

Introduction

The primary purpose of this work is to derive, step-by-step, the SO(4) symmetry of the Hydrogen atom and its spectrum using a computer algebra system (CAS). To the best of our knowledge, such a derivation using symbolic computation has not been shown before. Part of the goal was also to see whether this computation can be performed entering only the main definition formulas, followed by only simplification commands, and without using previous knowledge of the result. The intricacy of this problem is in the symbolic manipulation and simplification of expressions involving noncommutative quantum tensor operators. The simplifications need to take into account commutator rules, symmetries under permutation of indices of tensorial subexpressions, and use Einstein's sum rule for repeated indices.

We performed the derivation using the Maple 2020 system with the Maplesoft Physics Updates v.705. Generally speaking, the default computational domain of CAS doesn't include tensors, noncommutative operators nor related simplifications. On the other hand, the Maple system is distributed with a Physics package that extends that default domain to include those objects and related operations. Physics includes a Simplify command that takes into account custom algebra rules and the sum rule for repeated indices, and uses tensor-simplification algorithms [5] extended to the noncommutative domain.

A note about notation: when working with a CAS, besides the expectation of achieving a correct result for a complicated symbolic calculation, readability is also an issue. It is desired that one be able to enter the definition formulas and computational steps to be performed (the input, preceded by a prompt >, displayed in black) in a way that resembles as closely as possible their paper and pencil representation, and that the results (the output, computed by Maple, displayed in blue) use textbook mathematical-physics notation. The Physics package implements such dedicated typesetting. In what follows, within text and in the output, noncommutative objects are displayed using a different color, e.g. , vectors and tensor indices are displayed the standard way, as in , and , and commutators are displayed with a minus subscript, e.g. . Although the Maple system allows for providing dedicated typesetting also for the input, we preferred to keep visible the Maple input syntax, allowing for comparison with paper and pencil notation. We collected the names of the commands used and a one line description for them in an Appendix at the end. Maple also implements the concept of inert representations of computations, which are activated only when desired. We use this feature in several places. Inert computations are entered by preceding the command with % and are displayed in grey. Finally, as is usual in CAS, every output has an equation label, which we use throughout the presentation to refer to previous intermediate results.

In Sec.1, we recall the standard formulation of the problem and present the computational goal, which is the derivation of the formulas representing the SO(4) symmetry and related spectrum.

In Sec.2, we set tensorial non-commutative operators representing position and linear and angular momentum, respectively , and , their commutation rules used as departure point, and the form of the quantum Hamiltonian . We also derive a few related identities used in the sections that follow.

In Sec.3, we derive the conservation of both angular momentum and the Runge-Lenz quantum operator, respectively and . Taking advantage of the differentialoperators functionality in the Physics package, we perform the derivation exploring two equivalent approaches; first using only a symbolic tensor representation of the momentum operator, then using an explicit differential operator representation for it in configuration space, . With the first approach, expressions are simplified only using the departing commutation rules and Einstein's sum rule for repeated indices. Using the second approach, the problem is additionally transformed into one where the differentiation operators are applied explicitly to a test function . Presenting both approaches is of potential interest as it offers two partly independent methods for performing the same computation, which is helpful to provide confidence on in the results when unknown, a relevant issue when using computer algebra.

In Sec. 4, we derive and show that the classical relation between angular momentum and the Runge-Lenz vectors, = 0, due to the orbital momentum being perpendicular to the elliptic plane of motion while the Runge-Lenz vector lies in that plane, still holds in quantum mechanics, where the components of these quantum vector operators do not commute but =

In Sec. 5, we derive using the two alternative approaches described for Sec.3.

In Sec. 6, we derive the well-known formula for the square of the Runge-Lenz vector, .

Finally, in Sec. 7, we use the SO(4) algebra derived in the previous sections to obtain the spectrum of the Hydrogen atom. Following the literature, this approach is limited to the bound states for which the energy is negative.

Some concluding remarks are presented at the end, and input syntax details are summarized in an Appendix.

1. The hidden SO(4) symmetry of the Hydrogen atom

Let's consider the Hydrogen atom and its Hamiltonian

,

where is the electron momentum, its mass, κ a real positive constant, the distance of the electron from the proton located at the origin, and is its tensorial representation with components [