
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.
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
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
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?
- 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
- Ring length 2π/δk shrinks
- Packet copies crowd closer together
- Outer-to-central amplitude ratio falls
- Grid spacing Δx = L/7 shrinks
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 →
- 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.
- 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.
- 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.
- 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.
- 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 →
- |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.
- 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.
- |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.
- 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).
- The density repeats when Δω t = 2π, after 0.687 fs, having moved 1.00 nm: exactly one fringe spacing, 2π/Δk = L/2.
- 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 →
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
Quick check
Choose an answer, then check it. Explain to yourself why the others fail.
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 →