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Exact three-dimensional spline assignment aliases and FFT normalization
Statement
Use the periodic cardinal-assignment model of Periodic cardinal-spline assignment and unitary mesh transform, with integers , order , grid size , a retained signed mode satisfying , and . Put , , and Then the single-particle assignment factor and the spread-grid coefficient obey the absolutely convergent identities where and . In particular The mesh coefficient also has the exact finite representation , so no cell-volume or grid-size factor remains after the displayed conversion. The alias bound below uses only the Fourier series of the compact spline; the lattice Poisson theorem is not applied to that spline.
For define Then , , and for . For and , Thus every alias controller has a finite p-series remainder bound. The periodic assignment also satisfies , so the spread-grid zero mode is for neutral data.
Facts & Assumptions
Given: A full-rank cell, neutral finite charges, integers , , with , and the periodic assignment, DFT, , , , and definitions of Neutral point sources and Fourier data on a three-dimensional torus and Periodic cardinal-spline assignment and unitary mesh transform.
and, for , is the finite truncated-power formula supported on ; convolution is the integral operation defined in Convolution of two functions on . The periodic weights, signed mode restrictions, and denominator have the definitions displayed on the A page (Causal cardinal spline window, Periodic cardinal-spline assignment and unitary mesh transform).
The mesh transform has the negative-sign unitary normalization in dimension three (Periodic cardinal-spline assignment and unitary mesh transform, The unitary discrete Fourier transform on ).
For every real , the p-series converges (The p-series for a real exponent p converges exactly when p is greater than one).
Nonnegative iterated integrals may be interchanged; this justifies the convolution and periodic partition calculations (Tonelli's theorem for nonnegative measurable functions on a sigma-finite product).
An absolutely summable Fourier coefficient series converges uniformly by the complex Weierstrass test (Weierstrass M-test for complex-valued function series).
The derivatives of sine and cosine are cosine and minus sine, so the real and imaginary parts of have the elementary primitives used to evaluate its finite-interval integral (The derivatives of sine and cosine are cosine and minus sine).
Absolutely integrable products may be interchanged and factored in the convolution transform calculation (Fubini's theorem for L^1 functions on a sigma-finite product).
Proof
Define and recursively , so by the convolution definition [F1]. For , the integral is the length of , giving on , on , and zero outside; this is the truncated-power formula. For , integrate the formula for term by term; reindexing the second sum and applying Pascal's identity gives the stated formula for . Thus for all . The recursion gives nonnegativity and support in . The formula gives , and its value at is the th finite difference of the degree- polynomial , hence is zero; therefore the zero extension is continuous at both support endpoints. Differentiating the formula on each polynomial interval and applying Pascal's identity gives ; for this identity holds on open intervals, with the one-sided values at integers.
From the transform factor, for and , . The phase factors have modulus one; if , every shifted sinc numerator vanishes. Since , . Summing over positive and negative and applying [F3] gives the total bound for . For real put . Since decreases, for each integer . Summing and taking the limit gives , proving the stated finite remainder, including noninteger thresholds. The tensor product has total nonzero alias mass .
From step 1.1, is the convolution of copies of . Fubini [F7] factors its Fourier integral as . For , the sine and cosine primitives from [F6] give ; at the integral is . Therefore and . The same primitive gives for and for nonzero integers .
For , write and interchange the nonnegative sum and integral by [F4]. Except at finitely many for which is an integer, exactly one integer has ; the exceptional set has integral zero, so . For , use and Tonelli [F4]; the inductive identity for makes the sum inside the integral equal to . Thus for every .
For one coordinate, set and . The sum is locally finite and continuous, and reindexing shows . Only finitely many contribute on . Substitution and partition of into give its th Fourier coefficient as , using step 2.1. For , these coefficients are , hence absolutely summable by [F3]. Their Fourier series converges uniformly by [F5] to a continuous function with the same coefficients as .
In one coordinate, summing the periodic residue weights over is the same as summing over all integers ; by step 2.2 this sum is . Taking the product over the three coordinates gives . Therefore for neutral data.
Let be the difference between and the uniform Fourier sum in step 3.1. Every Fourier coefficient of is zero. For , define . It is a finite nonnegative trigonometric polynomial with integral by step 2.1; the vanishing coefficients of therefore give . Given , uniform continuity of gives such that when is within of an integer. Away from those points, the geometric-sum formula gives . Hence . Letting and then yields . Thus the series in step 3.1 equals .
Multiply the identity established by steps 3.1 and 4.1 by , put , and reindex . Since is real, ; step 2.1 then gives . In the finite-grid periodic sum, each index has the same phase as residue , since . Thus the identity holds for the periodized assignment weights.
Apply step 5.1 in each of the three coordinates and multiply the absolutely convergent series. Dividing by yields . By [F2], . Substitute the single-particle identity, divide by , and interchange the absolutely convergent alias series with the finite particle sum. This gives with exactly the stated factor and no cell-volume factor.
Since , the identity for gives and . Also for every , so the exact identity for gives . These are the asserted source-assignment alias bounds.
Remarks
- The negative-sign unitary transform produces the conjugate multiplier for the causal window . Dividing by would introduce a deterministic phase error.
- Periodic wrapping accumulates all predecessor support residues, including duplicate residues when ; the proof uses that full finite sum.
- The proof of the spline Fourier series is local and choice-free. The Countable Choice branch enters later through Gaussian Poisson summation.
Depends on
- Convolution of two functions on $\mathbb{R}^n$
- Causal cardinal spline window
- Neutral point sources and Fourier data on a three-dimensional torus
- Periodic cardinal-spline assignment and unitary mesh transform
- The unitary discrete Fourier transform on $\mathbb Z/N\mathbb Z$
- Fubini's theorem for L^1 functions on a sigma-finite product
- The p-series for a real exponent p converges exactly when p is greater than one
- The derivatives of sine and cosine are cosine and minus sine
- Tonelli's theorem for nonnegative measurable functions on a sigma-finite product
- Weierstrass M-test for complex-valued function series
Used by
- The energy-gradient mesh force matches the differentiated mesh energy Example
- Derivative-window alias bounds including the P=2 knot branch Lemma
- The certified particle-mesh Ewald evaluator terminates with finite outputs or an explicit status Lemma
- Deterministic reciprocal particle-mesh Ewald potential, energy, and force bounds Theorem
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Sources
- Markus Deserno and Christian Holm, How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines (1998) (standard reference, not scraped)
- Multi-Level Ewald: A hybrid multigrid / Fast Fourier Transform approach to the electrostatic particle-mesh problem (full-text article, 2011) (standard reference, not scraped)