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A particle is defined by a wave function, $Be^{-2x}$ for $x<0$ and $Ce^{4x}$ for $x>0$. For the wave function to be continuous at $x=0$, $B=C$. A wave function must be continuous for it to be valid.

However, another condition we were taught and I can find all over the internet, is that the first spatial derivatives of the wave function must also be continuous. For this to be true at $x=0$, $B$ cannot equal $C$. Therefore why is this a valid wave function?

Another problem: $\psi = iC/3 \times (x-2)$ from $x=2,5$ and $-iC/5 \times (x-10)$ from $x = 5,10$. else $\psi = 0$. Again, the derivative is discontinuous at $x=5$ since the lines have different slopes. Still, this example is considered a valid wave-function by the text. (Solid State Electronic Devices, 7th ed., 2.6(c) and 2.7)

Can we simply ignore isolated points of discontinuity?

Qmechanic
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3 Answers3

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The derivative of $\psi(x)$ is continuous only where there is no infinite discontinuity in the potential. Examples of situations where $\psi'(x)$ is not continuous include a $\delta(x)$ potential and both ends of an infinite well.

The quick argument follows by integrating $\psi''(x)$ over a small region: \begin{align} -\frac{\hbar^2}{2m}\int_{-\epsilon}^\epsilon \psi^{''}(x)dx &=-\frac{\hbar^2}{2m}\left(\psi'(\epsilon)-\psi'(-\epsilon) \right)\\ &= \int_{-\epsilon}^\epsilon \,dx\, (E - V(x))\psi(x)\, . \end{align} Thus, if the integrand on right hand side remains finite in the interval, the integral on the right goes to $0$ as $\epsilon\to 0$ and hence on the left hand side goes to $0$, implying continuity.

If as stated there is an infinite discontinuity in the integrand, then the integral on the right may give a non-zero value, which in turns gives a discontinuous $\psi'(x)$.

Takina
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ZeroTheHero
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As proposed by @ZeroTheHero in the long discussion below my question About the traditional explanation of the continuity of the first derivative of a 1D wavefunction, I write down here the rigorous argument popularly attributed to H. Weyl to prove the continuity of the first derivative.

Actually the original argument by Weyl was handled by other people and a relatively more recent source should be Helwig: Differential Operators in Mathematical Physics Adisdon Wesley 1964, Cap 11. (Unfortunately, I do not have this book, and what I write below is a re-construction of the argument extracted from an Italian theoretical physics textbook.)

Let us consider a ''naive Hamiltonian operator'', where $2m=1$ for shortness, $$H_0 := -\frac{d^2}{dx^2} + U(x) : C^\infty_0(\mathbb{R}) \to L^2(\mathbb{R}) \tag{0}$$ where $U$ is $C^\infty$ except for a finite number of points $x_k$ where it has just finite jump discontinuities $U(x_k^+)\neq U(x_k^-)$ are finite. (The Schwartz space ${\cal S}(\mathbb{R})$ can be used in place of $C_0^\infty(\mathbb{R})$ achieving the same result.)

According to several results (e.g., by Kato after adding some integrability conditions on $U$ that are irrelevant here), $H_0$ is essentially selfadjoint, i.e., the adjont $H_0^\dagger$ of $H_0$ is selfadjoint $$H:= (H_0^\dagger)^\dagger = H_0^\dagger\:.$$

Since, in the standard mathematical physics formulation of QM, observables are requested to be properly selfadjoint operators, it is assumed that $H$ is the ''true observable''.

I stress that the domain $D(H)\subset L^2(\mathbb{R})$ is larger than the domain $C_0^\infty(\mathbb{R})$ of $H_0$ and it contains functions which are not smooth. Indeed $H$ is not a differential operator differently than $H_0$.

However $H$ and its domain $D(H)$ are completely determined by $H_0$ and its domain $D(H_0):=C_0^\infty(\mathbb{R})$ through the definition of adjoint operator. In other words, physics is already embodied in $H_0$.

Nevertheless, the existence of a basis of (proper) eigenfunctions (under some standard hypotheses on $U$) is guaranteed for selfadjoint operators as $H$ and not for symmetric operators as the original $H_0$.

So, when dealing with the eigenvector problem we should refer to $H$ and not $H_0$.

From this perspective, the ''correct'' Schroedinger equation is $$H\psi_E = E\psi_E$$ where $\psi_E \in D(H)$.

It turns out that (there are many theorems leading to this result)

$H$ has the same form as $H_0$ in (0), but the derivatives $\frac{d^2}{dx^2}$ are (second) weak derivatives and they coincide with standard derivatives when $x$ is not a discontinuity point of $U$.

Saying that $g\in L^2(\mathbb{R})$ is the weak derivative (aka distributional derivative) of $\psi \in L^2(\mathbb{R})$ means that $$\int f(x) g(x) dx = -\int \frac{df }{dx} \psi(x) dx\:, \quad \forall f\in C_0^\infty(\mathbb{R})$$

The Schroedinger equation for $\psi \in L^2(\mathbb{R})$, $$H\psi = E\psi$$ therefore implies (actually is equivalent to) $$\int \psi(x)\frac{d^2f}{dx^2} dx = \int (E-U(x)) f(x) \psi(x) dx \:, \quad \forall f\in C_0^\infty(\mathbb{R})\:. \tag{1}$$

Here comes the Weyl result. It states that, if $U$ satisfies the said hypotheses, then

$\quad \quad\quad \quad$ $\psi$ is properly $C^2$ out of the discontinuity points of $U$. $\quad \quad\quad \quad$ [WEYL]

That is a remarkable result as, in principle, $\psi$ is only $L^2$ in this discussion.

The result above has a known pair of fundamental consequences. The latter is the wanted result.

(A) If $\psi$ satisfies (1), then [WEYL] implies that it also satisfies the usual differential Schroedinger equations in the set of points $x\in \mathbb{R}$ where $U$ is continuous.

PROOF. If $f\in C_0^\infty(\mathbb{R})$ smoothly vanishes on an arbitrary small neighborhood the set of (isolated and finitely many) discontinuity points of $U$, since $\psi$ is $C^2$ where $f$ does not vanish, we can take advantage of the integration by parts obtaioning

$$\int \left(\psi(x)\frac{d^2f}{dx^2} dx - \frac{d^2\psi}{dx^2} f(x) \right) dx = \int \frac{d}{dx}\left(\psi(x)\frac{df}{dx} - \frac{d\psi}{dx} f(x) \right) dx = \psi(b)\frac{df}{dx} - \frac{d\psi}{dx} f(a)=0 $$ where $-a,b>0$ are arbitrary large numbers outside the support of $f$.

Therefore, from (1), $$\int \psi(x)\frac{d^2f}{dx^2} dx = -\int (U(x)-E) f(x) \psi(x) dx\:,$$ that is, since $\psi$ is $C^2$ where $f$ does not vanish, we can integrate again by parts twice obtaining $$\int \frac{d^2\psi}{dx^2}f(x) dx = - \int (U(x)-E) f(x) \psi(x) dx\:.$$ Equivalently $$\int \left(\frac{d^2\psi}{dx^2} - (U(x)-E) \psi(x)\right) f(x) dx= 0\:.$$ The fact that $-\frac{d^2\psi}{dx^2} + (U(x)-E) \psi(x)$ is continuous outside the discontinuities of $U$ and arbitriness of $f\in C_0^\infty(\mathbb{R})$ -- exploiting a standard argument of elementary calculus of variations -- implies that, if $x$ is a point where $U$ is continuous: $$-\frac{d^2\psi}{dx^2} + (U(x)-E) \psi(x)=0$$

(B) Let $\psi$ be as in (A). Then $\psi \in C^1(\mathbb{R})$. In particular it admits continuous first derivative at the discontinuities of $U$.

PROOF. We have to prove that $\psi$ is continuous, differentiable and admits continuous derivative only at the (isolated) points where $U$ is discontinuous, since these facts are already proved by (A) in the remaining points. Let us assume that $x=0$ is a discontinuity of $U$ (where as we know there is a finite jump). From (A) we have that $$\int_{-\infty}^{0_-} f(x)\frac{d^2\psi}{dx^2} dx + \int_{-\infty}^{0_-} V(x) f(x) \psi(x) dx = E \int_{-\infty}^{0_-}f(x) \psi(x) dx \:, \tag{2}$$ when the support of $f$ is sufficiently narrowed around $0$, so that it does not touch the other discontinuity points of $U$. Simlarly, $$\int^{+\infty}_{0_+} f(x)\frac{d^2\psi}{dx^2}+ \int^{+\infty}_{0_+}V(x) f(x) \psi(x) dx = E \int^{+\infty}_{0_+}f(x) \psi(x) dx \:. \tag{3}$$ Summing both sides of the found identities we find $$\int_{-\infty}^{0_-} f(x)\frac{d^2\psi}{dx^2} dx + \int^{+\infty}_{0_+} f(x)\frac{d^2\psi}{dx^2} dx = \int (E-V(x)) f(x) \psi(x) dx $$ where we used the fact that $0\in \mathbb{R}$ has zero measure and $f(x)\psi(x)(E- U(x))$ is integrable around $x=0$ because $f\psi \in L^1$ and $U$ is bounded on the support of $f$ as it has a just finite jump. Taking (1) into account, the found identity can be arranged to $$\int_{-\infty}^{0_-} f(x)\frac{d^2\psi}{dx^2} dx + \int^{+\infty}_{0_+} f(x)\frac{d^2\psi}{dx^2} dx = \int \frac{d^2 f}{dx^2} \psi(x) dx $$ Using integration by parts in the left-hand side we find $$ \left(-\frac{d\psi}{dx}(0_+)+ \frac{d\psi}{dx}(0_-)\right)f(0) + (\psi(0_+)- \psi(0_-))\frac{df}{dx}|_{x=0}+ \int_{-\infty}^{0_-} \psi(x)\frac{d^2f}{dx^2} dx + \int^{+\infty}_{0_+} \psi(x)\frac{d^2f}{dx^2} dx = \int \frac{d^2 f}{dx^2} \psi(x) dx\:. $$ Namely, since $$ \int_{-\infty}^{0_-} \psi(x)\frac{d^2f}{dx^2} dx + \int^{+\infty}_{0_+} \psi(x)\frac{d^2f}{dx^2} dx = \int \frac{d^2 f}{dx^2} \psi(x) dx\:,$$ we have $$ \left(-\frac{d\psi}{dx}(0_+)+ \frac{d\psi}{dx}(0_-)\right)f(0) + (\psi(0_+)- \psi(0_-))\frac{df}{dx}|_{x=0} = 0 \:.$$ As $f$ is arbitrary (with the said constraints regarding its support), we can choose first $f$ with $f(0)=0$ but $f'(0) \neq 0$ and next $f$ such that $f'(0)=0$ but $f(0) \neq 0$, finding that $$\psi(0_+)= \psi(0_-)\quad and \quad \frac{d\psi}{dx}(0_+)= \frac{d\psi}{dx}(0_-)$$ as wanted.

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I remember this exercise well, because the lecturer of my course in quantum mechanics gave us this homework assignment without us knowing anything about distributions.

The reason that the two cases are different cannot be understood properly from physics text books. The difference between $H = - \frac{\hbar^2}{2m} \Delta + V(x)$ for a “nice” potential (e. g. a smooth, bounded function with bounded derivatives) and, say, the case where $V(x) = \lambda \, \delta(x)$ is quite subtle.

The crucial notion here is that of a domain of an operator. One necessary condition for a vector $\varphi \in \mathcal{H}$ to be in the domain of an operator $H$ is that $H \varphi \in \mathcal{H}$ also needs to be in the domain. However, there may be additional conditions such as boundary conditions. So for example, you can have several mathematically distinct operators with the same operational prescription (say, $-\Delta$) but that differ on the domains they are defined on. One case that physicists are familiar with is the wave equation with Dirichlet and von Neumann boundary conditions (which could model a closed or semiopen pipe, for example) — the spectrum, i. e. the vibrational modes, will be different.

So the difference between $H$ with a “nice” and a $\delta$ potential lies in the domain of the respective Schrödinger operators: for a “nice” potential, the domain of $H$ is the domain of $-\Delta$. And in dimension one this domain consists of absolutely continuous functions whose derivative exists almost everywhere.

The mathematical definition of the Schrödinger operator with $\delta$-potential is more subtle, and what you actually do is define the free Schrödinger operator $H_0 = - \frac{\hbar^2}{2m} \Delta$ on a domain that differs from that of $-\Delta$. This domain contains the jump of derivative due to the $\delta$-potential in its definition. This justifies the computation by ZeroTheHero.

Max Lein
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