Unanswered Questions

12
votes
0answers
227 views

Why are Octrees used for Multipole space decomposition?

In most (all?) implementations of the Fast Multipole Method (FMM), octrees are used to decompose the relevant domain. Theoretically, octrees provide a simple volumetric bound, which is useful for ...
12
votes
1answer
234 views

Specialized methods for complex symmetric tridiagonal generalized eigenvalue problems

I have to solve generalized eigenvalue problems $Ax = \lambda Bx$ where $A$ and $B$ are both tridiagonal, $B$ is symmetric positive definite and real, but $A$ is only complex symmetric (not definite ...
11
votes
0answers
1k views

Comparing Jacobi and Gauss-Seidel methods for nonlinear iterations

It is well known that for certain linear systems Jacobi and Gauss-Seidel iterative methods have the same convergence behavior, e.g. Stein-Rosenberg Theorem. I am wondering if similar results exist for ...
11
votes
1answer
445 views

Danger of complex arithmetics in scientific computing

The complex inner product $\langle u,v\rangle$ has two different definitions decided by conventions: $\bar{u}^Tv$ or $u^T\bar{v}$. In BLAS, I found the routines cdotu, zdotu, and cdotc, zdotc. The ...
9
votes
0answers
70 views

Ways to start ab initio MD from classical MD

I am running molecular dynamics simulations of water for testing purposes. The box is quite small, if you ask a guy running classical MD, and relatively large, if you ask a DFT guy: I have 58 water ...
9
votes
0answers
153 views

scale invariance for line-search and trust region algorithms

In Nocedal & Wright's book on Numerical Optimization, there is a statement in section 2.2 (page 27), "Generally speaking, it is easier to preserve scale invariance for line search algorithms than ...
9
votes
0answers
89 views

Guidelines for nested preconditioners

Consider the situation where you want to solve a linear system using a preconditioned Krylov method, but applying the preconditioner itself involves solving an auxiliary system, which is done with ...
9
votes
0answers
218 views

Operator Splitting methods for DAEs

After doing some research, I've found that most of the literature on operator splitting methods (e.g. Strang Splitting, Fractional Step, etc.) are specifically designed for a standard problem type of ...
8
votes
0answers
130 views

Time advance in Adaptive Mesh Refinement method

I am working on solving complex system of 2D PDEs governing the behaviour of plasma in a gas lamp during discharge. Recent tests have shown that because of steep gradients in temperature field and ...
8
votes
0answers
74 views

Are there any standardized file formats for point group character tables?

Character tables are an important tool for symmetry analysis in many computational chemistry software packages. Are there any standardized file formats for point group character tables? This may seem ...
8
votes
0answers
151 views

Verification in Eigenvalue problems

Let us start with a problem of the form $$(\mathcal{L} + k^2) u=0$$ with a set of given boundary conditions (Dirichlet, Neumann, Robin, Periodic, Bloch-Periodic). This corresponds with finding the ...
8
votes
1answer
273 views

Boundary conditions Chebyshev differentiation

I was wondering if anyone has any experience dealing with boundaries when implementing chebyshev differentiation. I am currently trying to implement a no slip boundary condition to solve the ...
8
votes
0answers
338 views

Simple turbulence model appropriate for buoyancy-driven cavity like problem

Which turbulence model is suitable for resolving incompressible buoyancy-driven flow of a fluid within an cylindrical ampoule? I prefer turbulence model which is sufficiently simple so that fully ...
8
votes
0answers
419 views

cuda and numerical methods with implicit time discretization

I am looking to port some code that resolves a set of partial differential equations (PDE) by the finite volume method in IMPLICIT form (for the time discretization). As result there is a tridiagonal ...
8
votes
0answers
333 views

What's a good numerical/optimization software package for solving the 2-D optimal stopping problem?

I am looking for a numerical software package to help me solve the 2-dimensional "free boundary" PDEs that arise in optimal stopping problems. In one dimension a standard optimal stopping problem in ...

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