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Random walk on spheres method for solving anisotropic drift-diffusion problems

  • Irina Shalimova and Karl K. Sabelfeld ORCID logo EMAIL logo

Abstract

We suggest a random walk on spheres based stochastic simulation algorithm for solving drift-diffusion-reaction problems with anisotropic diffusion. The diffusion coefficients and the velocity vector vary in space, and the size of the walking spheres is adapted to the local variation of these functions. The method is mesh free and extremely efficient for calculation of fluxes to boundaries and the concentration of the absorbed particles inside the domain. Applications to cathodoluminescence (CL) and electron beam induced current (EBIC) methods for the analysis of dislocations and other defects in semiconductors are discussed.

MSC 2010: 65C05; 65C40; 65Z05

Award Identifier / Grant number: 14-11-00083

Funding statement: Support of the Russian Science Foundation under grant 14-11-00083 is kindly acknowledged.

A The reciprocity theorem

In this appendix, we prove the reciprocity relation which we use in the algorithm for calculation of fluxes. Thus we deal with the direct (4.1) and adjoint (4.2) equations in the domain G with Dirichlet boundary conditions w d ( 𝐲 ) = 0 , 𝐲 Γ = G and w a ( 𝐲 ) = 1 if 𝐲 Γ 1 and w a ( 𝐲 ) = 0 if 𝐲 Γ 2 . For simplicity we consider here the case Γ = Γ 1 Γ 2 , which can be easily generalized to the general case.

Let us multiply the direct equation (4.1) by w a :

w a ( 𝐱 ) Δ d w d ( 𝐱 ) + w a ( 𝐱 ) 𝐚 w d ( 𝐱 ) - w a ( 𝐱 ) w d ( 𝐱 ) + w a ( 𝐱 ) δ ( 𝐱 - 𝐱 0 ) = 0 ,

and the adjoint equation (4.2) by w d :

w d ( 𝐱 ) Δ d w a ( 𝐱 ) - w d ( 𝐱 ) 𝐚 w a ( 𝐱 ) - w d ( 𝐱 ) w a ( 𝐱 ) = 0 .

Then we subtract one from another and take the integral over the volume G . As a result we get

0 = G ( w a Δ w d - w d Δ w a ) 𝑑 V + G ( w a 𝐚 w d + w d 𝐚 w a ) 𝑑 V + w a ( 𝐱 0 ) .

The second volume integral is reduced to

G ( w a 𝐚 w d + w d 𝐚 w a ) 𝑑 V = G i = 1 3 a i w d w a x i d V .

By applying the Gauss–Ostrogradsky formula, the volume integrals are transformed to surface integrals

0 = Γ 1 + Γ 2 { w a i = 1 3 a i w d x i cos γ i - w d i = 1 3 a i w a x i cos γ i } 𝑑 σ + Γ i = 1 3 a i w d w a cos γ i d σ + w a ( 𝐱 0 ) ,

where cos γ i are the direct cosines of vector 𝐱 . Due to the boundary conditions for w d and w a , only the term containing the function w a ( 𝐱 ) = 1 where 𝐱 Γ 1 is nonzero. After all reductions we get

w a ( 𝐱 0 ) = - Γ 1 i = 1 3 a i w d x i cos γ i d σ ,

that is, a flux of particles to the boundary Γ 1 . Here cos γ i is the outside direct cosine of the normal vector.

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Received: 2017-07-23
Accepted: 2018-01-26
Published Online: 2018-02-03
Published in Print: 2018-03-01

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