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16
votes
5answers
5k views

Apply PCA on very large sparse matrix

I am doing a text classification task with R, and I obtain a document-term matrix with size 22490 by 120,000 (only 4 million non-zero entries, less than 1% entries). Now I want to reduce the ...
16
votes
1answer
1k views

Convergence rate of FFT Poisson solver

What is the theoretical convergence rate for an FFT Poison solver? I am solving a Poisson equation: $$\nabla^2 V_H(x, y, z) = -4\pi n(x, y, z)$$ with $$n(x, y, z) = {3\over\pi} ((x-1)^2 + (y-1)^2 + (...
16
votes
2answers
288 views

What are the best practices for algorithms and implementation of multi-physics simulations?

Multi-physics simulation involves coupling multiple "physics", often with different space and/or time scales. Additionally, the single-physics codes are often written by different teams. The most ...
16
votes
1answer
919 views

How do you debug numerical code, what could be source of this oscillatory error?

Quiet a lot of insight can be gained form experience, I was just wondering if anybody has seen something similar to this before. The plot shows the initial condition (green) for the advection-...
16
votes
1answer
12k views

How should boundary conditions be applied when using finite-volume method?

Following from my previous question I am trying to apply boundary conditions to this non-uniform finite volume mesh, I would like to apply a Robin type boundary condition to the l.h.s. of the domain (...
16
votes
3answers
274 views

Uses of power series maps

I'm from the field of accelerator physics, specifically related to circular storage rings for synchrotron light sources. High energy electrons circulate around the ring, guided by magnetic fields. ...
16
votes
2answers
811 views

How can I choose a good Riemann solver when numerically solving a system of hyperbolic PDEs?

Many numerical methods for hyperbolic PDEs are based on the use of Riemann solvers. Such solvers are essential for accurately capturing shock waves. There are a range of such solvers available for ...
16
votes
3answers
3k views

Python OSS alternatives for Matlab Neural Network Toolbox. Any intercomparisons?

I'd like to be independent of commercial software for my scientific work. I find a dependence an commercial packages such as Matlab and its toolboxes unsatisfactory, because I do not know if I will ...
16
votes
1answer
234 views

Usefulness of elements with mesh-dependent stability

After doing some mathematics related to the stability of elements in 3D Stokes problem I was slightly shocked to realize that $P_2-P_1$ is not stable for an arbitrary tetrahedral mesh. More precisely, ...
15
votes
5answers
13k views

Minimizing the Sum of Absolute Deviation ($ {L}_{1} $ Distance)

I have a data set $x_{1}, x_{2}, \ldots, x_{k}$ and want to find the parameter $m$ such that it minimizes the sum $$\sum_{i=1}^{k}\big|m-x_i\big|.$$ that is $$\min_{m}\sum_{i=1}^{k}\big|m-x_i\big|.$$...
15
votes
4answers
1k views

Can the solution of a linear system of equations be approximated for only the first few variables?

I have a linear system of equations of size mxm, where m is large. However, the variables that I'm interested in are just the first n variables (n is small compared to m). Is there a way I can ...
15
votes
5answers
1k views

Why does the numerical solution of an ODE move away from an unstable equilibrium?

I wish to simulate the behaviour of a double-pendulum-like system. The system is a 2-degrees-of-freedom robot manipulator that is not actuated and will, therefore, behave mostly like a double-pendulum ...
15
votes
3answers
2k views

multigrid method to solve PDE

I need simple explanation of the Multigrid Method or some literature about this. I am familiar with iterational methods including BiCGStab,CG,GS,Jacobi and preconditioning, but I am a beginner with ...
15
votes
7answers
857 views

Robust computation of the mean of two numbers in floating-point?

Let x, y be two floating-point numbers. What's the right way to compute their mean? The naive way ...
15
votes
2answers
2k views

Numerically stable way of computing angles between vectors

When applying the classical formula for the angle between two vectors: $$\alpha = \arccos \frac{\mathbf{v_1} \cdot \mathbf{v_2}}{\|\mathbf{v_1}\| \|\mathbf{v_2}\|}$$ one finds that, for very small/...
15
votes
4answers
18k views

What's the fastest software(open source) to solve mixed integer programming problem

I have a mixed integer programming problem. And I am current using GLPK as my solver. But I found that GLPK is good for Linear Programming problem, but for Mixed Integer programming, it requires much ...
15
votes
2answers
6k views

Implicit finite difference schemes for advection equation

There are numerous FD schemes for the advection equation $\frac{\partial T}{\partial t}+u\frac{\partial T}{\partial x}=0$ discuss in the web. For instance here: http://farside.ph.utexas.edu/teaching/...
15
votes
4answers
5k views

Linear programming feasibility problem with strict positivity constraints

There is a system of linear constraints ${\bf Ax} \leq {\bf b}$ . I wish to find a strictly positive vector ${\bf x} > 0$ that satisfies these constraints. That means, $x_i > 0$ is required for ...
15
votes
3answers
1k views

Numerical methods for discontinuous r.s. ODEs

what are state of art methods for numerical solution of ODEs with discontinuous right side? I'm mostly interested piecewise-smooth right side functions, e.g. sign. I'm trying to solve the equation of ...
15
votes
4answers
613 views

What are some applications which require interval arithmetic?

I have a very basic notion about interval arithmetic (IA), but it seems to be a very interesting branch of computational science both theoretically and practically. It is clear that the obvious ...
15
votes
3answers
2k views

Why isn't my Matrix-Vector Multiplication Scaling?

Sorry for the long post but I wanted to include everything that I thought was relevant in the first go. What I want I am implementing a parallel version of Krylov Subspace Methods for Dense Matrices....
15
votes
2answers
8k views

What is counterpoise correction?

What is counterpoise correction exactly ? Can you explain when it is needed and why ?
15
votes
2answers
760 views

Preconditioning a Krylov method with another Krylov method

In methods like gmres or bicgstab it could be attractive to use another Krylov method as a preconditioner. After all they are easy to implement in a matrix-free way and in a parallel environment. For ...
15
votes
1answer
471 views

Puzzling remark about stability region of fifth-order Runge-Kutta method

I came across a puzzling remark in the paper P. J. van der Houwen, The development of Runge-Kutta methods for partial differential equations, Appl. Num. Math. 20:261, 1996 On lines 8ff on page 264, ...
15
votes
4answers
13k views

How do I calculate the numerical difference between two fields stored in two different VTK files with the same structure?

Suppose I have two VTK files, both in structured grid format. The structured grids are the same (they have the same list of points, in the same order), and there is a field, call it "Phi", in each VTK ...
15
votes
2answers
2k views

Is it possible to solve nonlinear PDEs without using Newton-Raphson iteration?

I am trying to understand some results and would appreciate some general comments on tackling nonlinear problems. Fisher's equation (a nonlinear reaction-diffusion PDE), $$ u_t = du_{xx} + \beta u ...
15
votes
4answers
1k views

Testing numerical optimization methods: Rosenbrock vs. real test functions

There seem to be two main kinds of test function for no-derivative optimizers: one-liners like the Rosenbrock function ff., with start points sets of real data points, with an interpolator Is it ...
15
votes
2answers
301 views

What are new c++20 features that are relevant to scientific computation?

In my research department we plan a small seminar on the new c++20 language standard. There are exhaustive lists online presenting the new features of the language standard, some of which will be of ...
15
votes
3answers
1k views

Is variable scaling essential when solving some PDE problems numerically?

In semiconductor simulation, it is common that the equations are scaled so they have normalised values. For example, in extreme cases electron density in semiconductors can vary over 18 order of ...
15
votes
3answers
811 views

What is a scalable preconditioner for high-frequency Helmholtz?

Standard multigrid and domain decomposition methods do not work, but I have large 3D problems and direct solvers are not an option. What methods should I try? How are my choices affected by the ...
15
votes
4answers
1k views

Book reference for Numerical Analysis

I've had a glimpse of Numerical Analysis (majorly, Numerical Methods like root finding, quadratic equations and other preliminary stuff) in my Calculus class but now, I find myself wanting more ...
15
votes
2answers
406 views

SciComp Modeling Jobs

The meta seemed to suggest that career advice is ok . . . so here goes. I have a couple of close friends in the ML and mathematical modeling fields just finishing PhD's and starting out on the job ...
15
votes
1answer
2k views

Can a Krylov subspace method be used as a smoother for multigrid?

As far as I am aware, multigrid solvers use iterative smoothers such as Jacobi, Gauss-Seidel, and SOR to dampen the error at various frequencies. Could a Krylov subspace method (like conjugate ...
15
votes
1answer
5k views

How to derive the Weak Formulation of a Partial Differential Equation for Finite Element Method?

I have taken a basic introduction to Finite Element Method, which did not emphasize a sophisticated understanding of a 'weak formulation'. I understand that with the galerkin method, we multiply both ...
15
votes
2answers
1k views

Estimation of condition numbers for very large matrices

Which approaches are used in practice for estimating the condition number of large sparse matrices?
15
votes
3answers
512 views

Scientific Programming Contests

I regularly compete in so called "Programming Contests", where you solve difficult algorithmic problems with your own code and problem solving skills during a limited time-frame. For referential ...
15
votes
3answers
6k views

Fortran: Best way to time sections of your code?

Sometimes while optimizing code it is required to time certain portions of the code, I have been using the following for years but was wondering if there is a simpler/better way to do it? ...
15
votes
1answer
785 views

What is the correct way of integrating in astronomy simulations?

I'm creating a simple astronomy simulator that should use Newtonian physics to simulate movement of planets in a system (or any objects, for that matter). All the bodies are circles in an Euclidean ...
15
votes
3answers
5k views

How is B3LYP implemented in Gaussin 0*, GAMESS-US, Molpro, … etc?

Specifically I want to extend work involving B3LYP started with Gaussian 03 but continued with GAMESS-US. The energies provided by the default B3LYP methods are not the same. There is a discussion ...
15
votes
2answers
445 views

Is there any way to do “double preconditioning”

Question: Suppose that you have two different (factored) preconditioners for a symmetric positive definite matrix $A$: $$A \approx B^TB$$ and $$A \approx C^TC,$$ where the inverses of the factors $B, ...
15
votes
2answers
1k views

Open source implementation of rational approximation to a function

I am looking for some open source implementation (any of Python, C, C++, Fortran is fine) of rational approximation to a function. Something along the article [1]. I give it a function and it gives me ...
15
votes
3answers
7k views

What are the advantages and disadvantages of the particle decomposition and domain decomposition parallelization algorithms?

I am running molecular dynamics (MD) simulations using several software packages, like Gromacs and DL_POLY. Gromacs now supports both the particle decomposition and domain decomposition algorithms. ...
15
votes
3answers
2k views

I/O Strategies for computational problems with large data sets?

My research group focuses on molecular dynamics, which obviously can generate gigabytes of data as part of a single trajectory which must then be analyzed. Several of the problems we're concerned ...
15
votes
1answer
2k views

Intuitive motivation for BFGS update

I am teaching a numerical analysis survey class and am seeking motivation for the BFGS method for students with limited background/intuition in optimization! While I don't have time to prove ...
15
votes
1answer
3k views

Why does SciPy eigsh() produce erroneous eigenvalues in case of harmonic oscillator?

I'm developing some larger code to perform eigenvalue computations of huge sparse matrices, in the context of computational physics. I test my routines against the simple harmonic oscillator in one ...
15
votes
1answer
610 views

What is the current state of polynomial preconditioners?

I wonder what has happened to polynomial preconditioners. I am interested in them, because they appear to be comparatively elegant from a mathematical perspective, but as far as I have read in surveys ...
15
votes
1answer
3k views

How can I estimate the condition number of a large sparse matrix using PETSc?

I have a PETSc Mat and would like to estimate its condition number.
15
votes
1answer
1k views

can I trust this numerical triple integral from Matlab?

Computational Science people: I originally posted this question at Math Stack Exchange and someone commented that I might get "much better" answers here: I am a novice at numerical methods and ...
15
votes
2answers
18k views

Writing the Poisson equation finite-difference matrix with Neumann boundary conditions

I am interested in solving the Poisson equation using the finite-difference approach. I would like to better understand how to write the matrix equation with Neumann boundary conditions. Would someone ...
15
votes
1answer
471 views

How effective is the 'tendrils of knowledge' approach to Comp. Sci?

I was reading this on Math SE. The basic question is : Assume that someone wishes to study something advanced; one way to do this would be to start off from basics and build up. But the "bigger ...

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