Mathematical Methods in Quantum Mechanics IX: The Free Schrödinger OperatorTextbook
Motivation
The free Schrödinger operator is the Hamiltonian of a quantum particle, or of non-interacting particles, moving in without external forces. Every Schrödinger operator studied in quantum mechanics is a perturbation of it, and each standard tool of the theory refers back to : the Kato–Rellich theorem asks that be relatively bounded with respect to , Weyl's theorem compares essential spectra with that of , and scattering theory compares the dynamics with the free dynamics . Knowing exactly what is (its domain, its self-adjointness, its spectrum and its time evolution) is therefore the base case of the spectral theory of Schrödinger operators.
All of this is obtained from one tool, the Fourier transform, which turns differentiation into multiplication. This mission follows Chapter 7 of G. Teschl, Mathematical Methods in Quantum Mechanics (AMS GSM 99, 2009), doi:10.1090/gsm/099. The chapter first develops the Fourier transform on the Schwartz space, on and on , and then applies it to . The same material appears in Reed–Simon (Vol. II, Sec. IX.1 and IX.7).
Setting
Write for Euclidean space with and . For an integrable the Fourier transform and its inverse are
The Schwartz space consists of the smooth functions all of whose derivatives decay faster than any polynomial. and are the usual Lebesgue spaces, and denotes the continuous functions vanishing at infinity. The convolution of is .
The Sobolev space is . The free Schrödinger operator is
in units with and mass . Its time evolution is . For a linear operator with domain , the resolvent set is the set of for which maps bijectively onto the Hilbert space with a bounded inverse , and the spectrum is . For self-adjoint and a vector , the spectral measure is the finite Borel measure on with for all . The absolutely continuous, singular continuous and pure point spectra are the spectra of restricted to the vectors whose spectral measures are of the respective type. A subspace is a core if the closure of is .
Formalization targets
Goal: Theorem 7.8
For , is self-adjoint and
In the Lean statement the spectral-type part is the equivalent assertion that every spectral measure of is absolutely continuous with respect to Lebesgue measure.
Milestones
- Gaussians (Lemma 7.3). For , and , with for the principal root.
- Inversion on (Theorem 7.4). is a bijection of with inverse , and , so .
- Plancherel (Theorem 7.5). extends to a unitary operator on with .
- Riemann–Lebesgue (Lemma 7.6). is injective and .
- Convolution (Lemma 7.7). , and .
- Core (Lemma 7.9). is a core for .
- Asymptotics (Lemma 7.10). For , in as .
Significance
The result. Theorem 7.8 says that a free quantum particle has no bound states and that its energy spectrum is purely absolutely continuous and fills . Combined with the RAGE theorem this gives the escape of every free wave packet from bounded regions, and Lemma 7.10 makes the escape quantitative: at large times the position distribution is the momentum distribution rescaled by . The self-adjointness of on and the core are the inputs to the Kato–Rellich treatment of atomic Hamiltonians, and is the reference spectrum of Weyl's theorem and of the HVZ theorem.
Formalizing it. The results are classical. Mathlib contains the Fourier transform on , Schwartz space and in the normalization (including Fourier inversion, Riemann–Lebesgue and the isometry), and the Prove2Me corpus holds several of these as FamousTheorems in that normalization. What is missing is Teschl's normalization with its constants, the spectrum of the Fourier transform, the operator as an unbounded self-adjoint operator, its resolvent spectrum and spectral type, and the free dynamics. This mission produces these objects in a form the later chapters (Kato–Rellich for atoms, Weyl, HVZ, scattering) can build on.
Difficulty
The Fourier-analytic milestones are close to Mathlib but not in it: every constant has to be transported from the -in-the-exponent convention to Teschl's convention, including the branch of in Lemma 7.3 and the phase in Lemma 7.10. The lower bound in Theorem 7.5 needs an eigenfunction for each fourth root of unity, which the book defers to the Hermite functions of Section 8.3.
For the goal, self-adjointness and require working with the resolvent spectrum of an unbounded LinearPMap, which Mathlib does not provide, and transporting self-adjointness and resolvents through the unitary Fourier transform. The spectral-type statement requires identifying the spectral measure of an unbounded operator from its resolvent alone, without a spectral theorem in the library, and showing that it has a density for every , not only for nice . Lemma 7.9 is a statement about the graph norm of , which is not controlled by the norm alone.
Formalization scope
is EuclideanSpace ℝ (Fin n), so that and are the Euclidean ones, and is Lp ℂ 2 volume. fourier and fourierInv are Teschl's integrals (7.3) and (7.8) with the prefactor . The transform (fourierL2) is Mathlib's unitary transform rescaled by , and Theorem 7.5 asserts that it is the unitary extension of (7.3). (freeHamiltonian) and (timeEvolution) are defined as Fourier conjugates of the maximal multiplication operator by the symbol of and of multiplication by , written with Mathlib's transform, where the symbol is . These are the same operators as Teschl's, and the domain is exactly . Unbounded operators are Mathlib LinearPMaps, self-adjointness is Mathlib's IsSelfAdjoint, and the resolvent and spectrum are the bijective-with-bounded-inverse notions of Teschl, p. 73, not Mathlib's Banach-algebra spectrum, which is used only for the bounded operator in Theorem 7.5. Statements that need it carry , which the book leaves implicit.
No projection-valued measure or functional calculus is taken as data. The spectral types in (7.25) are expressed through the spectral measures , and these are pinned down intrinsically by their Borel transforms .
A trivializing formalization is ruled out: is the resolvent spectrum of the operator, not the essential range of , so is not a computation on a multiplication symbol. The absolutely continuous measure in the goal must reproduce the actual resolvent matrix elements, so it cannot be chosen freely, and is not defined by its integral kernel (7.30).
A complete development needs change of normalization lemmas for the Fourier transform, the Hermite eigenfunctions of , unitary equivalence of LinearPMaps and its effect on adjoints and resolvents, self-adjointness of maximal real multiplication operators, polar coordinates on , and graph-norm approximation by cut-offs. The normalization bridge and the multiplication-operator results are reusable across the series. Contributions of either are welcome.
Selected references
- G. Teschl, Mathematical Methods in Quantum Mechanics, With Applications to Schrödinger Operators, Graduate Studies in Mathematics 99, AMS, 2009, Chapter 7. https://doi.org/10.1090/gsm/099
- M. Reed and B. Simon, Methods of Modern Mathematical Physics II: Fourier Analysis, Self-Adjointness, Academic Press, 1975, Sections IX.1 and IX.7.
- E. M. Stein and G. Weiss, Introduction to Fourier Analysis on Euclidean Spaces, Princeton University Press, 1971, Chapter I. https://doi.org/10.1515/9781400883899