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Module 99

Appendix: notation, units and numerical methods

One place for the symbols, units and algorithms used across the site.

What you will see

  • The notation and unit conventions used everywhere on this site
  • The numerical method behind each 3D scene and where its error comes from

Notation

SymbolMeaning
ψ\ket{\psi}, ψ\bra{\psi}A state vector and its dual
ϕ|ψ\braket{\phi}{\psi}Inner product (conjugate-linear in the first slot)
A^\hat AAn operator (hatted)
r\vec rBloch vector
ρ\rhoDensity matrix
ψnm\psi_{n\ell m}Hydrogen wavefunction; principal, angular and magnetic quantum numbers
a0a_0Bohr radius

Units

To keep the numbers readable, every 3D scene uses natural units:

  • One-dimensional problems: =m=1\hbar = m = 1. Energies and lengths are dimensionless; only ratios mean anything.
  • Hydrogen: =me=e=1\hbar = m_e = e = 1 (atomic units). Length is in Bohr radii, a0=0.529a_0 = 0.529 Å; energy is in hartree, 27.21127.211 eV.
  • Spin: in units of /2\hbar/2, so the Pauli matrices have eigenvalues ±1\pm1.

Every number displayed in a scene is in these units. Multiply by the appropriate constants to return to SI.

The numerical method behind each scene

SceneMethodMain source of error
Bloch sphereRodrigues finite rotationsNone (the norm is conserved exactly)
Hydrogen orbitalsRadial inverse CDF plus angular rejection samplingMonte Carlo noise 1/N\sim 1/\sqrt N
One-dimensional wellsThree-point differences, QL for eigenvalues, inverse iteration for eigenvectorsGrid discretisation O(dx2)O(\dd x^2); a finite window squeezes weakly bound states
Double slitDirect Huygens summation (no far-field approximation)A finite number of sub-sources (11 per slit)
TunnellingSplit-operator, symmetric splittingTime step O(dt3)O(\dd t^3); the absorbing layer at the edges
Path integralMonte Carlo sampling over pathsSample size; discrete time steps

Full derivations of the numerical methods are in appendix C (in Chinese).

Mathematical toolbox

  • Linear algebra: Hermitian operators, eigendecomposition, tensor products → appendix A.1
  • Fourier analysis: position–momentum duality, and where the uncertainty relation comes from mathematically → appendix A.2
  • Special functions: Hermite (oscillator), Laguerre (hydrogen radial), Legendre and spherical harmonics (angular) → appendix A.3

Constants

ConstantValue
\hbar1.0546×10341.0546\times10^{-34} J·s =6.582×1016= 6.582\times10^{-16} eV·s
mem_e9.109×10319.109\times10^{-31} kg =511= 511 keV/c2c^2
a0a_05.292×10115.292\times10^{-11} m
Hartree27.21127.211 eV
Rydberg13.60613.606 eV
kBk_B8.617×1058.617\times10^{-5} eV/K

The full table is in appendix B, or press f anywhere on the site for the quick-reference panel.

Go deeper · matching textbook sections

The 3D scenes build the picture; the full derivations and exercises live in the textbook.

Having finished this module