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Proper generalized decomposition with synthetic preconditioning for multiscale parametric phonon transport

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  • Claude · Anthropic
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Abstract

Deterministic solution of the phonon Boltzmann transport equation is costly for two reasons: the distribution depends on high-dimensional phase space, and source iteration converges slowly when scattering is frequent. We address both for the steady linearized gray Callaway model in two dimensions by combining proper generalized decomposition (PGD) with the general synthetic iterative scheme (GSIS). The distribution is a sum of products of a space–azimuth factor and a polar factor. This splitting is intrinsically low-rank: along each characteristic the polar angle only stretches the in-plane optical depth, so the rank is bounded, uniformly in the Knudsen numbers, by the numerical rank of the kernel exp⁡(−τ/sin⁡ϕ)\exp(-τ/\sinϕ). PGD–GSIS updates the factors against a macroscopic source frozen within each alternating step and refreshed by the GSIS moment equations. A Fourier analysis shows that pure PGD, although implicit in the polar factor, moves macroscopic information only through lagged spatial sweeps and stalls like source iteration, whereas the synthetic refresh sees only third-order moments of the representation error. On an isothermal cavity, cross-plane conduction and phonon Poiseuille flow, PGD–GSIS reproduces full-order solutions at ranks 3–14, with heat-flux errors below 6×10−36\times10^{-3} from the diffusive to the ballistic regime and memory independent of the polar resolution. Treating the inverse Knudsen numbers as coordinates of the polar factor yields one spatial basis over four decades of both; a joint update of all polar factors, which costs only small nodal linear systems, is required for accuracy at large Knudsen numbers.

Introduction

Heat conduction departs from Fourier’s law when device dimensions become comparable to phonon mean free paths [1, 2, 3]. The phonon Boltzmann transport equation (BTE) describes this regime by following the phonon distribution in physical and velocity space. Combined with the Callaway relaxation model [4, 5], which distinguishes momentum-destroying resistive (R) scattering from momentum-conserving normal (N) scattering, a single equation covers ballistic, diffusive and hydrodynamic transport, including phonon Poiseuille flow [6, 7, 8, 9, 10]. This generality has a price: deterministic solutions of the BTE are expensive, and design studies or uncertainty quantification, which repeat them over ranges of scattering rates, multiply that expense.

The cost has two distinct sources. The first is the size of the state. Even for a gray model in two spatial dimensions, a discrete-ordinate method stores the distribution at every spatial degree of freedom and every ordinate, so storage grows with the product of the spatial and angular resolutions. Monte Carlo methods avoid this storage at the price of statistical noise, which variance-reduced formulations reduce substantially [11]. The second source is slow convergence. Source iteration alternates a transport sweep with an update of the lagged scattering source and propagates information by about one mean free path per sweep, so its error-reduction factor approaches one as collisions become frequent [12]. Diffusion synthetic acceleration [13], multiscale kinetic schemes [14, 15, 16, 17, 18] and the general synthetic iterative scheme (GSIS) [19, 20, 21] remove this stiffness. Between kinetic sweeps, GSIS solves macroscopic moment equations whose higher-order terms are evaluated from the current kinetic state. For the phonon Callaway model it reaches the steady state in tens to a few hundred iterations over the whole range of Knudsen numbers, where source iteration may need thousands [21]. It does not, however, reduce the size of the state.

Low-rank methods target this first source of cost. Proper generalized decomposition (PGD) [22, 23, 24, 25] builds a sum of separated products directly from the governing equation, without precomputed snapshots: a greedy procedure adds one product at a time, and alternating Galerkin updates determine its factors. Model parameters can be treated as additional coordinates, so that one representation covers a whole parameter domain [26, 27]. PGD has been applied to neutron transport [28] and to rarefied gas flow [29]; for the parametrized Shakhov model, adding synthetic equations to the PGD iteration makes the reduced solver recover the Navier–Stokes limit [30]. Reduced-basis methods [31] instead build low-dimensional spaces from full-order solutions, and dynamical low-rank approximation evolves factorized solutions in time [32, 33, 34, 35]; its asymptotic-preserving variant based on a micro–macro decomposition [36] shares our aim of obtaining the macroscopic limit independently of the rank.

Combining PGD with synthetic acceleration raises two questions. The first is which splitting to use. In transport problems the upwind direction ties space to angle, and a splitting that separates space from direction altogether loses this structure, because the spatial factor then sees only direction-averaged streaming coefficients. The second is how the separated iteration converges. A separated representation does not change how macroscopic information propagates. If the scattering source is taken from the moments of the current representation, the iteration remains a source iteration in disguise: even when this coupling is treated implicitly in the polar factor, macroscopic information crosses the domain only through transport sweeps of the spatial factor, and enrichment adds modes to an unconverged state. This stall occurs precisely where the solution is most compressible: the leading Fourier and Guyer–Krumhansl equilibria have rank at most two in the splitting used below. The synthetic step of GSIS, in contrast, needs only a few angular moments of the kinetic state, which a separated representation supplies cheaply. Whether the truncation and alternation errors of PGD interfere with that step requires analysis of the PGD iteration itself and of the matching between reconstructed and synthetic fields.

In this paper we combine PGD with GSIS for the steady linearized gray Callaway model on two-dimensional domains. Our contributions are the following.

  1. A splitting with a Knudsen-uniform rank bound. The distribution is separated into a space–azimuth factor, which carries the upwind structure and is computed by standard discontinuous Galerkin (DG) sweeps, and a polar factor. Because the polar angle only stretches the in-plane optical depth, the separation rank is bounded, uniformly in the Knudsen numbers, by the numerical rank of the kernel e−τ/sin⁡ϕe^{-\tau/\sin\phi}; any PNP_N angular state has rank at most N+1N+1 (Section 3).

  1. Synthetic coupling to the separated state. PGD–GSIS freezes the macroscopic source within each alternating pair and refreshes it by the synthetic equations, discretized by a hybridizable DG (HDG) method. Their high-order loads, including DG face terms, and the half-space wall closure are assembled from only four polar moments of each mode (Section 4.2 and Appendix D).

  1. A convergence analysis of pure PGD and PGD–GSIS. Pure PGD, although implicit in the polar factor, moves macroscopic information only through lagged spatial sweeps and inherits the stall of source iteration. Each PGD–GSIS step splits into the full-order GSIS error propagation [21] and the image of the representation error, which the synthetic map reads only through third-order angular moments. In the ballistic limit the roles reverse (Section 4.3).

  1. An analysis of the asymptotic limits. A formal expansion of the iteration identifies the required polar space; explicit conditions on the polar space, the projected residual and the source increment then preserve the leading Fourier flux and the viscous GK balance, and in the ballistic limit the vanishing collision rate cancels the O(KnC)\mathcal{O}(\mathrm{Kn}_{C}) synthetic gain (Section 4.4 and Appendix A).

  1. A parametric extension, in which the polar factor also depends on both inverse Knudsen numbers, so that one spatial basis covers four decades of each. A joint update of all polar factors, one small linear system per polar and parameter node, is required for accuracy at large Knudsen numbers. We identify what sets the rank and where the error concentrates (Section 5).

Section 2 introduces the model, its macroscopic structure and the test problems. Sections 3–5 develop and analyze the separated representation, the alternating iteration and the parametric extension. Section 6 reports results for an isothermal cavity, cross-plane conduction and phonon Poiseuille flow, and Section 7 concludes. The appendices contain the asymptotic analysis, the Fourier form of the iteration, and the DG and HDG discretizations.

Kinetic model and its macroscopic structure

Linearized gray Callaway equation

Positions x=(x,y)\mathbf{x}=(x,y) lie in a two-dimensional domain DD with no variation in the third direction, while phonon directions are three-dimensional,

Ω=(sin⁡ϕcos⁡θ,sin⁡ϕsin⁡θ,cos⁡ϕ)=(sin⁡ϕ s(θ),cos⁡ϕ),dΩ=sin⁡ϕ dϕ dθ,(1)\boldsymbol{\Omega}=(\sin\phi\cos\theta,\sin\phi\sin\theta,\cos\phi)=(\sin\phi\,\mathbf{s}(\theta),\cos\phi),\qquad\mathrm{d}\Omega=\sin\phi\,\mathrm{d}\phi\,\mathrm{d}\theta, \tag*{(1)}

with azimuth θ∈[0,2π)\theta\in[0,2\pi) and polar angle ϕ∈[0,π]\phi\in[0,\pi]. Material properties are gray and constant, temperature deviations from a reference T0T_0 are small, and there is no volumetric heat source. Let I~(x~,Ω)\widetilde{I}(\widetilde{\mathbf{x}},\boldsymbol{\Omega}) be the deviational energy density per unit solid angle, integrated over frequency and polarization, so that ∫I~ dΩ=Cv(T~−T0)\int\widetilde{I}\,\mathrm{d}\Omega=C_v(\widetilde{T}-T_0) and q~=vg∫ΩI~ dΩ\widetilde{\mathbf{q}}=v_g\int\boldsymbol{\Omega}\widetilde{I}\,\mathrm{d}\Omega. The steady linearized Callaway model [4, 5, 21] reads

vgΩ⋅∇I~=I~Req−I~τR+I~Neq−I~τN,I~Req=Cv(T~−T0)4π,I~Neq=I~Req+3Ω⋅q~4πvg.(2)v_g\boldsymbol{\Omega}\cdot\nabla\widetilde{I}=\frac{\widetilde{I}^{\mathrm{eq}}_R-\widetilde{I}}{\tau_R}+\frac{\widetilde{I}^{\mathrm{eq}}_N-\widetilde{I}}{\tau_N},\qquad\widetilde{I}^{\mathrm{eq}}_R=\frac{C_v(\widetilde{T}-T_0)}{4\pi},\qquad\widetilde{I}^{\mathrm{eq}}_N=\widetilde{I}^{\mathrm{eq}}_R+\frac{3\boldsymbol{\Omega}\cdot\widetilde{\mathbf{q}}}{4\pi v_g}. \tag*{(2)}

With a length LL, a temperature scale ΔT\Delta T, x=x~/L\mathbf{x}=\widetilde{\mathbf{x}}/L, I=I~/(CvΔT)I=\widetilde{I}/(C_v\Delta T), T=(T~−T0)/ΔTT=(\widetilde{T}-T_0)/\Delta T, q=q~/(CvvgΔT)\mathbf{q}=\widetilde{\mathbf{q}}/(C_vv_g\Delta T), and the Knudsen numbers KnR,N=vgτR,N/L\mathrm{Kn}_{R,N}=v_g\tau_{R,N}/L, define the inverse Knudsen numbers δR=KnR−1\delta_R=\mathrm{Kn}_R^{-1}, δN=KnN−1\delta_N=\mathrm{Kn}_N^{-1} and δC=δR+δN=KnC−1\delta_C=\delta_R+\delta_N=\mathrm{Kn}_C^{-1}. Then

Ω⋅∇I+δCI=δC4πT+3δN4πΩ⋅q,T=∫I dΩ,q=∫ΩI dΩ.(3)\boldsymbol{\Omega}\cdot\nabla I+\delta_C I=\frac{\delta_C}{4\pi}T+\frac{3\delta_N}{4\pi}\boldsymbol{\Omega}\cdot\mathbf{q},\qquad T=\int I\,\mathrm{d}\Omega,\qquad\mathbf{q}=\int\boldsymbol{\Omega}I\,\mathrm{d}\Omega. \tag*{(3)}

The right-hand side is δC\delta_C times the displaced equilibrium (T+3χ Ω⋅q)/(4π)(T+3\chi\,\boldsymbol{\Omega}\cdot\mathbf{q})/(4\pi), where χ=δN/δC∈[0,1)\chi=\delta_N/\delta_C\in[0,1) is the fraction of collisions that conserve momentum. The out-of-plane flux vanishes by the symmetry ϕ↦π−ϕ\phi\mapsto\pi-\phi of the data, so q=(qx,qy)\mathbf{q}=(q_x,q_y).

Moment equations and the synthetic system

With the trace-free moments

Nij=∫(ΩiΩj−δij3)I dΩ,Mijk=∫Kijk(Ω)I dΩ,(4)N_{ij}=\int\left(\Omega_i\Omega_j-\frac{\delta_{ij}}{3}\right)I\,\mathrm{d}\Omega,\qquad M_{ijk}=\int K_{ijk}(\boldsymbol{\Omega})I\,\mathrm{d}\Omega, \tag*{(4)}

where Kijk=ΩiΩjΩk−(Ωiδjk+Ωjδik+Ωkδij)/5K_{ijk}=\Omega_i\Omega_j\Omega_k-(\Omega_i\delta_{jk}+\Omega_j\delta_{ik}+\Omega_k\delta_{ij})/5 and δij\delta_{ij} is the Kronecker symbol, the 11, Ωi\Omega_i and ΩiΩj−δij/3\Omega_i\Omega_j-\delta_{ij}/3 moments of Eq. (3) are, exactly (repeated indices summed, ∂z=0\partial_z=0),

∂kqk=0,13∂iT+∂kNik=−δRqi,25∂⟨jqi⟩+∂kMijk=−δCNij,(5)\partial_kq_k=0,\qquad\frac{1}{3}\partial_iT+\partial_kN_{ik}=-\delta_Rq_i,\qquad\frac{2}{5}\partial_{\langle j}q_{i\rangle}+\partial_kM_{ijk}=-\delta_CN_{ij}, \tag*{(5)}

with ∂⟨jqi⟩=(∂jqi+∂iqj)/2−δij∂kqk/3\partial_{\langle j}q_{i\rangle}=(\partial_jq_i+\partial_iq_j)/2-\delta_{ij}\partial_kq_k/3. Solving the last relation for NijN_{ij} and substituting it into the second, with Hij=∂kMijkH_{ij}=\partial_kM_{ijk}, gives

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