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Numerical differentiation and derivative error control — Examples
1 · Prerequisites
- Absolute and Conditional Convergence; Rearrangement; Products
- Analyticity of Holomorphic Functions; Liouville and Morera
- Arc Length and Rectifiable Curves
- Binary Operations, Monoids, Groups and Subgroups
- Bounded Variation and the Riemann–Stieltjes Integral
- Compactness in Metric Spaces
- Completeness, Completion, and Uniform Continuity
- Complex Coordinate and Path Transport
- Complex Differentiability and the Cauchy–Riemann Equations
- Complex Power Series and Analytic Functions
- Connectedness
- Construction of the Natural Numbers
- Construction of the Real Numbers via Cauchy Sequences
- Construction of the Real Numbers via Dedekind Cuts
- Continuity, IVT, EVT, and Uniform Continuity
- Contour Integration
- Cosets, Index and Lagrange's Theorem
- Countability and Uncountability
- Darboux, L'Hôpital, and Taylor's Theorem
- Divisibility, Euclidean Domains, Principal Ideal Domains and Unique Factorisation
- Filters and Ultrafilters
- Finite Counting, Factorials and Binomial Coefficients
- Foundations of the Real Numbers for Analysis
- Fundamental Trigonometric Identities
- Goursat's Theorem and Cauchy's Theorem in a Convex Domain
- Ideals, Quotient Rings and the Isomorphism Theorems for Rings
- Limits of Real Functions
- limsup, liminf, and Subsequential Limits
- Line Integrals and the Gradient Theorem
- Linear Independence, Bases and Dimension
- Linear Transformations, Rank-Nullity and Quotient Spaces
- Matrices, the Matrix of a Linear Map, and Change of Basis
- Metric Spaces
- Mixed Partials, Taylor Formulae, and Extrema
- Monotone Functions, Discontinuities, and Continuity Sets
- Monotone Sequences, Bolzano-Weierstrass, and Cauchy Completeness
- Normal Subgroups and Quotient Groups
- Numerical differentiation and derivative error control
- Order, Zorn's Lemma, and the Axiom of Choice
- Partitions of Unity and Paracompactness
- Polynomial Rings, the Division Algorithm and Roots
- Power Series and Real-Analytic Functions
- Properties of the Integral and the Working FTC
- Relations, Functions, and Quotients
- Rings, Subrings, Integral Domains and Fields
- Rⁿ as a Normed Space; Vector-Valued Functions
- Roots, Rational Powers, and Classical Inequalities
- Separation Axioms: the Hierarchy
- Sequences and Limits
- Sequences and Series of Functions; Uniform Convergence
- Series: Convergence and the Nonnegative Tests
- Simple Field Extensions and the Construction of the Complex Numbers
- Sine, Cosine, and the Definition of Pi
- Subspaces, Products, and Quotients
- Suprema and Infima
- The Cantor Set, Baire Category, and Measure Zero in ℝ
- The Complex Exponential and Euler's Formula
- The Derivative and the Mean Value Theorems
- The Exponential Function
- The Fundamental Theorems of Calculus
- The Riemann Integral: Definition and Integrability
- The Total Derivative in ℝᵐ → ℝⁿ
- The ZFC Axioms and the Basic Set Constructions
- Topological Spaces and Continuity
- Topology of ℝ
- Vector Spaces, Linear Subspaces, Span and Direct Sums
2 · Summary
The examples compute a worst-case noisy forward-difference error at its balancing step, show failure of complex-step on the nonholomorphic absolute value, and recover reaction-network Jacobian columns by a collision-free coloring. A separate witness shows why a color collision destroys identifiability.
3 · Logical flowchart
4 · Definitions, theorems and proofs
None yet.
5 · Examples, counterexamples and false statements
A colliding color seed cannot distinguish two Jacobians with different entries
Statement refuted
For any coloring of the columns, one compressed product determines every Jacobian entry allowed by the row support.
Facts & Assumptions
Given: One row with safe support , a coloring that assigns both columns the same color, and seed .
The column-interference graph and collision-free coloring for a sparse Jacobian: the compressed observation for seed is .
A collision-free column coloring recovers every structurally sparse Jacobian entry: the recovery guarantee requires a proper coloring, and collision-free supports permit reading one entry from each compressed row.
Counterexample
Given: The row pattern and colliding seed in the Facts & Assumptions.
The distinct candidate Jacobian rows and are realized at by the linear maps and . Both supports lie in , but [F1] gives and .
Since the same observation is compatible with different entries in columns and , this colliding seed does not identify the row. The collision violates the proper-coloring hypothesis of [F2], so the unconditional statement is false.
The absolute-value extension gives a zero complex-step quotient despite its real derivative
Statement refuted
For every open , every , every open real interval with on which is real-valued and differentiable at , and every with , the quotient equals .
Facts & Assumptions
Given: , , , , and any .
Real and imaginary parts, complex conjugation, and modulus: if , then and .
The complex-step derivative estimator and its component-error model: the notation is defined there for holomorphic that is real-valued on a real interval around ; the counterexample tests the same quotient formula without holomorphy.
Complex-step differentiation is second-order for holomorphic functions real on the real axis: its derivative-error conclusion assumes is holomorphic near the vertical segment and real on a real interval around .
Counterexample
Given: The function, point and step in the Facts & Assumptions.
On a real neighborhood of , , so the ordinary derivative of the real restriction at is .
By [F1], is real. Thus the quotient in the Statement is for every , which is not the real derivative .
The complex difference quotient along real increments is for and . Along imaginary increments it is . The limits differ, so is not complex differentiable at and the formally defined estimator in [F2] and guarantee in [F3] do not apply; step 1.2 instead refutes the unqualified quotient claim.
One color recovers two separated reaction columns of a sparse Jacobian
Example
Consider two independent first-order reactions and , with and state . Their vector field is .
Facts & Assumptions
Given: The vector field and positive rates above.
The Jacobian matrix of partial derivatives and the gradient in the scalar-valued case: the Jacobian entries are the coordinate partial derivatives of the vector field.
The column-interference graph and collision-free coloring for a sparse Jacobian: columns sharing a row support interfere; a color seed is the indicator vector of its columns.
A collision-free column coloring recovers every structurally sparse Jacobian entry: a proper coloring of a safe support pattern recovers each Jacobian entry from the corresponding compressed product.
Verification
Differentiating the four components in coordinate order , indexed , gives . The row supports are , so no row contains two columns and the coloring that assigns all four columns one color is proper.
Its seed is and . Each row has at most one supported column of this color, so [F3] recovers the nonzero entries from these four values; the remaining entries are zero by the declared pattern.
A quadratic attains the forward truncation bound and exhibits the balanced noisy step
Example
Take at . Its exact forward difference has truncation error . If each call may err by , the allowed errors and attain the forward bound . This bound is minimized at .
Facts & Assumptions
Given: The function, point, positive step and evaluation errors above.
Forward and central difference stencils with bounded evaluation errors: and the inexact quotient replaces each value by .
The forward and central error bounds have explicit balancing steps: when the forward error bound is minimized at .
Verification
Substitution gives , while ; the truncation error is exactly because .
With the stated errors, , so the error bound is attained exactly.
Set . Then [F2] gives ; the truncation and evaluation contributions are each , so the total error is , equal to the minimum .
Sources
- Thomas F. Coleman and Jorge J. Moré, Estimation of Sparse Jacobian Matrices and Graph Coloring Problems, Argonne National Laboratory Report ANL-81-39
- Bradley M. Bell and Kasper Kristensen, Computing Sparse Jacobians and Hessians Using Algorithmic Differentiation
- Nicholas J. Higham, What Is the Complex Step Approximation?
- Mike Giles, Monte Carlo methods, Lecture 6: Complex Variable Trick
- R. Boudjemaa, M. G. Cox, A. B. Forbes, and P. M. Harris, Automatic Differentiation Techniques and their Application in Metrology, NPL Report CMSC 26/03
- Tobin A. Driscoll and Richard J. Braun, Fundamentals of Numerical Computation, finite differences