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Building a wave packet and evolving it

Resolve into plane waves, turn each phase, superpose again.

Every free-particle calculation in this course runs on one recipe: resolve the state into plane waves, give each its own phase factor, add them back. This lesson makes the recipe automatic, shows why it lives in k and cannot live in x, and builds the grid you need when the last integral has no closed form.

Build the model

Free evolution is a multiplication in k and a convolution in x.

1The big idea

The free Hamiltonian turns e(ikx) into (ħ²k²/2m) e(ikx), so every plane wave is a stationary solution, though not itself a normalisable state, and evolves by a phase alone. Linearity does the rest. Resolve ψ(x,0) into its weight φ(k), let each component turn at its own rate ω(k) = ħk²/2m, and superpose again; because the Schrödinger equation is first order in time, that integral is the solution, not just a solution. In k the equation splits into one uncoupled equation per wavenumber, so |φ(k)|², and with it every momentum probability, is frozen, while |ψ(x, t)|² changes because the components drift out of step with each other. In x the same evolution is a convolution with a kernel that reaches every point at once, and no rule acting point by point can reproduce it. The final integral has a closed form only for a few weights, Gaussians above all. For the rest it is computed by FFT on N points, which is the periodic box of length L with its modes cut off at π/Δx: exact at any t, but blind to weight beyond π/Δx, which aliases, and to a packet that reaches the box edge, which wraps round. The recipe stops the moment V depends on x. A constant V adds only a common phase, but a step or a well couples the plane waves, and evolution is no longer one multiplication in k.

2In one sentence

To evolve a free particle, write ψ(x,0) as a superposition of plane waves with weight φ(k), multiply each weight by e(−iħk²t/(2m)), and superpose again: ψ(x, t) = (1/√(2π)) ∫ φ(k) e(i(kx − ħk²t/(2m))) dk.

Example. For an electron, the components at k = 5.0 nm⁻¹ and 6.0 nm⁻¹ turn at 1.45 × 10¹⁵ and 2.08 × 10¹⁵ rad s⁻¹. After 1.0 fs they are 0.64 rad out of step, yet |φ(k)|² at both wavenumbers is exactly what it was at t = 0.

3Each plane wave already knows how to evolve

Put e(i(kx − ωt)) into the free Schrödinger equation iħ ∂ψ/∂t = −(ħ²/2m) ∂²ψ/∂x². The left side gives ħω times the wave and the right side gives ħ²k²/2m times it, so the plane wave is a solution whenever ω = ħk²/2m: a stationary solution with E = ħω, though not on its own a normalisable state. The equation is linear, so any weighted integral of such waves is also a solution, and choosing the weight to be φ(k), the transform of the initial state, makes it equal ψ(x,0) at t = 0. The equation is first order in time, so that initial match is all it takes: ψ(x, t) = (1/√(2π)) ∫ φ(k) e(i(kx − ħk²t/2m)) dk is the solution, and differentiating under the integral confirms it term by term. For an electron, the component at k = 5.0 nm⁻¹ turns at 1.45 × 10¹⁵ rad s⁻¹, one full turn every 4.3 fs, and the one at 6.0 nm⁻¹ at 2.08 × 10¹⁵ rad s⁻¹. Nothing else happens to either of them.

4In k-space the equation falls apart into independent pieces

Transform the Schrödinger equation itself. Since d²/dx² e(ikx) = −k² e(ikx), the operator −(ħ²/2m) ∂²/∂x² acting on ψ becomes multiplication of φ by ħ²k²/2m, and the partial differential equation becomes iħ ∂φ(k, t)/∂t = (ħ²k²/2m) φ(k, t): an ordinary equation in t for each k separately, with no term linking one wavenumber to another. That is what diagonal in k means, and it is why each component acquires only the factor e(−iħk²t/2m). Three checks follow at once. The factor has modulus 1, so |φ(k, t)|² = |φ(k)|²: every momentum probability is frozen, which is momentum conservation for a particle that feels no force, exactly as in classical mechanics. Plancherel then gives ∫|ψ(x, t)|² dx = ∫|φ(k)|² dk = 1 at every t, so normalisation looks after itself. And the exponent is dimensionless, J s × m⁻² × s ÷ kg = 1, as a phase must be.

5In position space the same step reaches everywhere

Substitute φ(k) = (1/√(2π)) ∫ ψ(x′,0) e(−ikx′) dx′ into the solution and do the k integral first. It is a Gaussian integral with an imaginary coefficient, and it gives ψ(x, t) = ∫ K(x − x′, t) ψ(x′,0) dx′ with K(u, t) = √(m/(2πiħt)) e(imu²/(2ħt)). Its magnitude, √(m/(2πħt)), does not depend on u at all: at any moment after t = 0 the value of ψ at x draws on ψ(x′,0) at every x′, however distant. Multiplication in k is convolution in x, so no factor f(x, t) can turn ψ(x,0) into ψ(x, t). For an electron at t = 1.0 fs, |K| = 1.17 × 10⁹ m⁻¹, and the phase mu²/(2ħt) completes its first turn at u = 1.21 nm and then turns ever faster, so distant contributions largely cancel; that cancellation is why a packet still travels as a lump. As t → 0 the kernel collapses to δ(x − x′) and ψ(x,0) comes back.

6Only a few weights give a closed form

Everything now rests on one integral, ∫ φ(k) e(ikx − iħk²t/2m) dk, and it can be done in elementary functions only when φ(k) cooperates with a Gaussian whose width is imaginary. A Gaussian φ does: the exponent stays quadratic in k, completing the square finishes the job, and Lesson 5.9 works it through. A Gaussian times a polynomial in k also does, because each factor of k is −i ∂/∂x applied to the Gaussian result. A finite set of plane waves on a ring is a finite sum and evolves term by term. Beyond these the options thin fast. A top hat in k or in x leads to the Fresnel integrals, tabulated special functions rather than elementary ones, and the two-sided exponential e(−|x|/a) needs the error function of complex argument. For a generic weight, such as the sech packet in the Hard example, nobody writes the answer down; it is computed. Free evolution is always solvable in principle and rarely solvable on paper.

7No closed form: an FFT on a truncated grid

Sample ψ(x,0) at N points spaced Δx across a length L = NΔx. The discrete Fourier transform of those samples knows only the wavenumbers kₙ = 2πn/L with |kₙ| ≤ π/Δx, so the grid is the periodic box of Lesson 5.3 with its modes cut off at the Nyquist wavenumber π/Δx. The algorithm is the recipe verbatim: FFT the samples, multiply entry n by e(−iħkₙ²t/2m), inverse FFT. Each transform costs about N log₂N operations instead of N², for N = 4096 about 4.9 × 10⁴ against 1.7 × 10⁷, and there is no time step: the phase factor is exact at any t, so reaching 1 ps costs what 1 fs does. The errors all belong to the grid. Weight in φ beyond π/Δx is folded to k − 2π/Δx and travels the wrong way, which is aliasing. A packet that reaches x = ±L/2 re-enters from the other side, which is wrap-around. And on the ring every state revives exactly after T = mL²/(πħ), which on the infinite line never happens.

8Checking an evolution, and where the recipe stops

The norm is the one check an FFT cannot fail: the discrete transform is unitary, so Σ|ψⱼ|²Δx stays at 1 even when aliasing has ruined the answer. The checks that bite are physical. |φ(kₙ, t)|² must match the continuum |φ(k)|² at every t. The centroid must move as ⟨x⟩₀ + ⟨p⟩t/m, the classical motion of a free particle: 11.6 nm in 10 fs for an electron with k₀ = 1.0 × 10¹⁰ m⁻¹. Setting t = 0 must return ψ(x,0), and halving Δx or doubling L must leave the answer unchanged. The recipe itself needs the Hamiltonian to be diagonal in k. A constant potential V₀ keeps it so: every ω shifts by V₀/ħ, every component gains the same factor e(−iV₀t/ħ), and nothing observable changes. A step at x = 0 does not: V(x) e(ikx) contains every wavenumber, the plane waves stop being stationary solutions, and the components couple. Evolving then needs the step's own stationary states, which Unit 8 builds.

9

Key equations

What each relation says, and the units it is written in.

Building the packet at t = 0

ψ(x,0) = (1/√(2π)) ∫ φ(k) e(ikx) dk

The weight φ(k) is the whole initial condition. Since ∫|φ|² dk = ∫|ψ|² dx, a normalised weight builds a normalised packet.

k in m⁻¹; ψ in m⁻¹⁄² and φ in m¹⁄²; φ(k) is the transform of ψ(x,0) from Lesson 5.5

Free evolution is diagonal in k

φ(k, t) = φ(k) e(−iħk²t/(2m))

It solves iħ ∂φ/∂t = (ħ²k²/2m) φ, one equation per k. |φ(k, t)|² never changes, so every momentum probability, ⟨p⟩ and ⟨E⟩ keep their t = 0 values.

ħ = 1.055 × 10⁻³⁴ J s, m in kg, t in s; ħk²t/(2m) is a pure number, the phase in radians

The evolved packet

ψ(x, t) = (1/√(2π)) ∫ φ(k) e(i(kx − ħk²t/(2m))) dk

The complete free solution for any initial state. It returns ψ(x,0) at t = 0, and Plancherel keeps ∫|ψ(x, t)|² dx = 1 at every t.

x in m, t in s; each term is the separable solution e(i(kx − ωt)) with ω = ħk²/(2m) in rad s⁻¹

The same evolution in position space

ψ(x, t) = ∫ K(x − x′, t) ψ(x′,0) dx′ with K(u, t) = √(m/(2πiħt)) e(imu²/(2ħt))

A convolution, not a multiplication: ψ(x, t) draws on ψ(x′,0) at every x′, and no factor f(x, t) turns ψ(x,0) into ψ(x, t). That is the sense in which free evolution is not diagonal in x.

K in m⁻¹; |K| = √(m/(2πħt)) at every separation u; K → δ(u) as t → 0

The FFT grid

kₙ = 2πn/L for n = −N/2, …, N/2 − 1, with L = NΔx

The periodic box of Lesson 5.3 with its modes cut off. φ must be negligible beyond π/Δx or it aliases, and ψ must stay clear of the box edges or it wraps round.

N samples spaced Δx (m) span L (m); the kₙ are 2π/L apart and reach |k| = π/Δx, the Nyquist wavenumber

Revival on a ring

T = mL²/(πħ)

On a ring, and so on any FFT grid, every state returns exactly after T: 7.2 ps for an electron on L = 51.2 nm. A result that revives is showing you the ring, not the line.

L in m, m in kg, T in s; with kₙ = 2πn/L every phase ħkₙ²T/(2m) is a whole number of turns

10

Interactive lab

Change one variable. Predict first, then read the result.

Controls

Try this. Drag t: the hands keep their lengths but fan out, and the packet follows the dot as it widens. Raise δk to 0.70 nm⁻¹: the ring shrinks to 9.0 nm and copies crowd in. Drop it to 0.15 nm⁻¹: the outer hands reach 0.82 of the centre, φ is cut off, and the packet broadens with small side lobes.

Live results

RING LENGTH L = 2π/δk
15.7 nm
GRID SPACING Δx = L/7
2.24 nm
CLASSICAL SHIFT ħk₀t/m
4.6 nm
OUTER / CENTRAL AMPLITUDE
0.237
Interactive modelSeven components kₙ = k₀ + nδk (n = −3 to 3) of an electron packet, |φ(kₙ)| ∝ e^(−(kₙ − k₀)²/(4σₖ²)), σₖ = 0.5 nm⁻¹. Top: hands of fixed length |φ(kₙ)|, each turned clockwise by (ωₙ − ω₀)t. Bottom: the |ψ(x,t)|² they build, over its t = 0 peak, on their ring of length 2π/δk = 15.7 nm. The dot is the classical position ħk₀t/m = 4.6 nm, folded onto that ring.each kₙ = k₀ + nδk, phase relative to k₀n = −3n = +3|ψ|²−120+12 nm
Seven components kₙ = k₀ + nδk (n = −3 to 3) of an electron packet, |φ(kₙ)| ∝ e(−(kₙ − k₀)²/(4σₖ²)), σₖ = 0.5 nm⁻¹. Top: hands of fixed length |φ(kₙ)|, each turned clockwise by (ωₙ − ω₀)t. Bottom: the |ψ(x, t)|² they build, over its t = 0 peak, on their ring of length 2π/δk = 15.7 nm. The dot is the classical position ħk₀t/m = 4.6 nm, folded onto that ring.
11

Catch the common trap

The mistake this lesson is built to prevent.

The tempting shortcut is to evolve a packet the way a stationary state evolves, ψ(x, t) = ψ(x,0) e(−iEt/ħ), with E taken as ħ²k₀²/2m or as ⟨E⟩. That formula needs a state of one energy, and a packet has a spread of them, so each component needs its own factor e(−iħk²t/2m). A single factor is a common phase: it would leave |ψ(x, t)|² = |ψ(x,0)|² for ever, a packet that never moves, while ⟨x⟩ must advance by ⟨p⟩t/m. The mirror-image slip is to multiply ψ(x,0) point by point by e(−iħk²t/2m), with k read off as a local wavenumber. That fails too, because multiplying by a function of k in k-space is a convolution in x, never a multiplication. The phase belongs where the evolution is diagonal, on φ(k), and only then is the result transformed back.

Test it: what changes?

Advance time t · fixed k₀, δk
  • Hand lengths |φ(kₙ)| stay fixed
  • Hands fan out by (ωₙ − ω₀)t
  • Packet tracks the classical shift ħk₀t/m
  • Packet widens as t grows
Raise δk · fixed k₀, σₖ
  • Ring length 2π/δk shrinks
  • Packet copies crowd closer together
  • Outer-to-central amplitude ratio falls
  • Grid spacing Δx = L/7 shrinks
12

Practice & worked examples

Three tiers. Try each before opening the solution.

EasyExample 1

An electron packet is built from wavenumbers between 4.0 × 10⁹ and 6.0 × 10⁹ m⁻¹, symmetric about k₀ = 5.0 × 10⁹ m⁻¹. Write the factor that evolves each component and check its exponent is dimensionless. Find the phase turned after 1.0 fs at both band edges and at k₀. Then say what has happened to |φ(k)|², and what the phase differences do to the packet.

View solution →
  1. Each component is multiplied by e(−iω(k)t) with ω = ħk²/(2m). Dimensions: [ħk²t/m] = (kg m² s⁻¹)(m⁻²)(s)/(kg) = 1, a pure number, as a phase must be.
  2. ħ/(2m) = 1.0546 × 10⁻³⁴ J s ÷ (2 × 9.109 × 10⁻³¹ kg) = 5.789 × 10⁻⁵ m² s⁻¹. So ω = 9.26 × 10¹⁴ rad s⁻¹ at 4.0 × 10⁹ m⁻¹, 1.447 × 10¹⁵ rad s⁻¹ at k₀ and 2.084 × 10¹⁵ rad s⁻¹ at 6.0 × 10⁹ m⁻¹.
  3. After t = 1.0 fs the three factors have turned through ωt = 0.926, 1.447 and 2.084 rad. Measured from the centre, the lower edge has turned 0.521 rad less and the upper edge 0.637 rad more.
  4. Each factor has modulus 1, so |φ(k, t)|² = |φ(k)|² at every k: every momentum probability, and ⟨p⟩ = ħk₀ = 5.3 × 10⁻²⁵ kg m s⁻¹, are exactly as they were. A free particle feels no force, so classically its momentum is conserved too.
  5. The phase differences are the dynamics. Their part odd in k − k₀, (0.637 + 0.521)/2 = 0.579 rad at the edges, equals (ħk₀t/m)(k − k₀) and slides the packet by ħk₀t/m = 0.58 nm, the classical vt with v = 5.8 × 10⁵ m s⁻¹. The even part, (0.637 − 0.521)/2 = 0.058 rad, reshapes it and is still small after 1 fs.

Answer. Phases 0.926, 1.447 and 2.084 rad; |φ(k)|² unchanged; the relative phases slide the packet 0.58 nm, at v = 5.8 × 10⁵ m s⁻¹, and barely reshape it.

MediumExample 2

An electron on a ring of circumference L = 2.0 nm, treated as a periodic box, starts in ψ(x,0) = [e(ik₃x) + e(ik₅x)]/√(2L) with kₙ = 2πn/L. Check the normalisation, evolve the state and find how its probability density moves. Compare with ⟨p⟩/m, find when the density first repeats, and explain what changes if k₄ is added with equal weight.

View solution →
  1. |ψ(x,0)|² = (1/2L)|e(ik₃x) + e(ik₅x)|² = (1/L)[1 + cos((k₅ − k₃)x)]. Over one circumference the cosine makes (k₅ − k₃)L/2π = 2 whole turns and integrates to zero, so ∫₀ᴸ |ψ|² dx = 1, and the density carries m⁻¹ as it must.
  2. k₃ = 9.42 × 10⁹ m⁻¹ and k₅ = 1.571 × 10¹⁰ m⁻¹, so ω = ħk²/(2m) gives ω₃ = 5.14 × 10¹⁵ and ω₅ = 1.428 × 10¹⁶ rad s⁻¹. Each term takes its own factor: ψ(x, t) = [e(i(k₃x − ω₃t)) + e(i(k₅x − ω₅t))]/√(2L), and the weights |c₃|² = |c₅|² = 1/2 never change.
  3. |ψ(x, t)|² = (1/L)[1 + cos(Δk x − Δω t)] with Δk = 6.28 × 10⁹ m⁻¹ and Δω = 9.14 × 10¹⁵ rad s⁻¹: two maxima of height 2/L = 1.0 × 10⁹ m⁻¹ that slide rigidly round the ring at Δω/Δk = 1.45 × 10⁶ m s⁻¹.
  4. Classical check: ⟨p⟩ = ħ(k₃ + k₅)/2 = 1.33 × 10⁻²⁴ kg m s⁻¹, so ⟨p⟩/m = 1.45 × 10⁶ m s⁻¹, the same speed. The match is exact, because ω = ħk²/(2m) makes (ω₅ − ω₃)/(k₅ − k₃) = ħ(k₃ + k₅)/(2m).
  5. The density repeats when Δω t = 2π, after 0.687 fs, having moved 1.00 nm: exactly one fringe spacing, 2π/Δk = L/2.
  6. With k₄ added and all three weights 1/3, the pairs (3, 4) and (4, 5) each make fringes of spacing L, moving at ħ(k₃ + k₄)/(2m) = 1.27 × 10⁶ and ħ(k₄ + k₅)/(2m) = 1.64 × 10⁶ m s⁻¹, so the density changes shape as it goes. Two components cannot show this: a straight line fits any two points of ω(k). The whole state returns only after T = mL²/(πħ) = 11.0 fs.

Answer. Normalised; |ψ|² = (1/L)[1 + cos(Δk x − Δω t)] slides rigidly at 1.45 × 10⁶ m s⁻¹ = ⟨p⟩/m and repeats every 0.687 fs; with k₄ added, fringes move at 1.27 and 1.64 × 10⁶ m s⁻¹ and the shape changes.

HardExample 3

An electron starts in ψ(x,0) = (2a)⁻¹⁄² sech(x/a) e(ik₀x), a = 1.0 nm, k₀ = 1.0 × 10¹⁰ m⁻¹; its free evolution to t = 10 fs must be found by FFT. Using ∫ sech(x/a) e(−iqx) dx = πa sech(πaq/2), find φ(k) and check its norm. Choose Δx so that under 10⁻⁶ of the weight lies above the grid's top wavenumber, then L and N. Say what a grid with Δx = 0.30 nm returns, and which check exposes it.

View solution →
  1. φ(k) = (1/√(2π))(2a)⁻¹⁄² πa sech(πa(k − k₀)/2) = (√(πa)/2) sech(πa(k − k₀)/2), in m¹⁄². With ∫ sech²(bq) dq = 2/b and b = πa/2, ∫|φ|² dk = (πa/4)(4/(πa)) = 1, as Plancherel requires of a normalised ψ.
  2. Weight above k₀ + Q: (πa/4) ∫ from Q to ∞ of sech²(bq) dq = ½(1 − tanh(bQ)) = 1/(1 + e(πaQ)). Below 10⁻⁶ needs πaQ ≥ 13.8, so Q ≥ 4.40 × 10⁹ m⁻¹, π/Δx ≥ 1.44 × 10¹⁰ m⁻¹ and Δx ≤ 0.218 nm. Take Δx = 0.20 nm: π/Δx = 1.571 × 10¹⁰ m⁻¹, and the weight above it is 1.6 × 10⁻⁸.
  3. The centre moves at ħk₀/m = 1.16 × 10⁶ m s⁻¹, so 11.6 nm in 10 fs. At t = 0 less than 10⁻⁶ lies beyond |x| = 7.3 nm, since 1 − tanh(X/a) ≈ 2e(−2X/a). Components at k₀ ± Q gain or lose ħQt/m = 5.1 nm on the centre by 10 fs. Even the slow band edge, k₀ − Q = 5.6 × 10⁹ m⁻¹, moves right, so the packet never reaches left of −7.3 nm, while the right edge reaches about 7.3 + 11.6 + 5.1 ≈ 24 nm: a safe estimate keeps the packet between −7.3 nm and +24 nm.
  4. L = 51.2 nm, from −25.6 to +25.6 nm, holds that range, and N = L/Δx = 256 = 2⁸. Each transform costs about N log₂N = 2048 operations against N² = 6.6 × 10⁴ for a direct sum, and there are no time steps: one multiplication by e(−iħkₙ²t/(2m)) reaches 10 fs. The run gives ⟨x⟩ = 11.6 nm, with σₓ growing from 0.91 nm to 1.13 nm.
  5. With Δx = 0.30 nm the top wavenumber π/Δx = 1.047 × 10¹⁰ m⁻¹ sits only 4.7 × 10⁸ m⁻¹ above k₀, and 1/(1 + e(1.48)) = 0.185 of the weight lies beyond it. The grid folds that weight to k − 2π/Δx, near −1.0 × 10¹⁰ m⁻¹, so about a fifth of the packet runs backwards at about 1.2 × 10⁶ m s⁻¹. By 10 fs some 18% of the probability sits left of x = −3 nm, where the true packet has essentially none.
  6. The norm cannot see this: the discrete transform is unitary, so Σ|ψⱼ|²Δx = 1 on both grids. The classical check does: on the coarse grid ⟨k⟩ comes out near 6 × 10⁹ m⁻¹ instead of 1.0 × 10¹⁰ m⁻¹, and the centroid reaches about 7.1 nm at 10 fs instead of ħk₀t/m = 11.6 nm. So does a convergence test: halving Δx to 0.15 nm puts the centroid back at 11.6 nm and removes the backward lobe.

Answer. φ = (√(πa)/2) sech(πa(k − k₀)/2), normalised; Δx ≤ 0.218 nm, so 0.20 nm, with L = 51.2 nm and N = 256. Δx = 0.30 nm sends about a fifth of the weight backwards; the norm stays 1, but ⟨x⟩ (7.1 nm, not 11.6 nm) and a convergence test expose it.

13

Quick check

Choose an answer, then check it. Explain to yourself why the others fail.

A free particle starts in a normalised packet ψ(x,0) whose momentum-space weight φ(k) is spread over a range of k. At a later time t, which statement is correct?
14

Key takeaway

Put the phase on φ(k), where free evolution is diagonal.

Transform ψ(x,0) to φ(k), multiply by e(−iħk²t/(2m)), and transform back; |φ(k)|² stays fixed and ⟨x⟩ advances by ⟨p⟩t/m. On an FFT grid keep φ negligible beyond π/Δx and the packet clear of the box edges. The recipe needs V constant; a step couples the components.

Next: Phase velocity, group velocity, and which is the particle →

Extra challenging questions

Connect several ideas, explore supplied data, and compare your reasoning with a worked solution.