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2
votes
1answer
592 views

Crank-Nicolson algorithm for coupled PDEs

Assumed I have the following two coupled equations $$\begin{split} \partial_tA&=a_0AB\\ \partial_tB&=b_0AB \end{split} $$ but I am not sure how to calculate them. One approach is a crank-...
1
vote
1answer
93 views

Integrating a function and then plotting it's graph in Matlab

I've been working on this code for some hours and it seems I'm doing something wrong which I just can't figure out. I have a function which I integrate and then plot it's values. But the graph I get ...
1
vote
1answer
1k views

Paraview: Multiple csv files to time series

I have multiple CSV files with point-coordinates and, possibly, multiple data values attached to them, i.e., the rows look like x y z data1 data2 ... Is there ...
1
vote
4answers
4k views

Computing the Madelung constant

I am self teaching myself python and computational physics via Mark Newmans book Computational Physics the exercise is 2.9 of Computational Physics I have to compute the Madelung constant. . I have ...
1
vote
1answer
913 views

How can I call the Boost C++ odeint Runge-Kutta integrator for a system of ODEs?

I would like to use Boost C++ odeint Runge-Kutta integrator on a system that looks like this : $$\ddot x = - \frac A{||x||^3} * x $$ $ x $ is a vector in 3D space, so basicaly $ x(i, j, k) $ $ \...
1
vote
0answers
188 views

Oscillating convergence in my Resilient BackPropagation (RPROP) implementation

I have implemented in matlab a neural network that uses rprop's algorithm to update its weights. Strangely the error on the training set does not converge to a local minimum, but oscillates. Here is ...
1
vote
1answer
335 views

How to formulate variance minimization as a mixed integer quadratic program

I have a mixed integer quadratic problem and my objective function is as follows $$\arg \min \operatorname{Var}(f(x),g(x)) + \operatorname{Var}(c(x),d(x)) + \cdots$$ where $f$, $g$, $c$ $d$ are ...
0
votes
1answer
81 views

Interpolation of function onto mesh gives different results, depending on mesh density

I wanted to test the numerical accuracy of my program. For that I wanted to interpolate the function $$f=I_0\exp\left(-100x^2\right)\exp(-100y^2)$$ onto a grid, defined on $$\Omega=[0,1]^2$$ by using ...
0
votes
0answers
71 views

Analytic vs discrete understanding of PDE

The PDE I am working with: $$\partial_tu = \nabla \cdot (a(x)\nabla u)-\beta(x)u\\ \partial_nu=0, x \in \Omega \subset \mathbb{R}^2\\ \beta(x)>0$$ Integrate the PDE: $$\int_\Omega \partial_t u=\...
87
votes
10answers
22k views

What kinds of problems lend themselves well to GPU computing?

So I've got a decent head for what problems I work with are best one in serial, and which can be managed in parallel. But right now, I don't have much of an idea of what's best handled by CPU-based ...
57
votes
4answers
9k views

How mature is the “Julia” scientific computing language project?

I'm considering learning a new language to use for numerical/simulation modelling projects, as a (partial) replacement for the C++ and Python that I currently use. I came across Julia, which sounds ...
48
votes
8answers
2k views

What are good ways to document scientific software?

Many times, when I've inherited or encountered scientific code written by other people (or occasionally, even my own work), I've noticed that documentation is either sparse or nonexistent. If I'm ...
40
votes
4answers
1k views

Scientific standards for numerical errors

In my field of research the specification of experimental errors is commonly accepted and publications which fail to provide them are highly criticized. At the same time I often find that results of ...
35
votes
6answers
3k views

What attributes make a figure “professional-quality”?

I've heard people say that plots produced by ORIGIN tend to look polished and "professional," whereas plots produced by Mathematica do not. However, most plot-creation programs are quite configurable ...
40
votes
3answers
4k views

What's the state of the art in parallel ODE methods?

I'm currently looking into parallel methods for ODE integration. There is a lot of new and old literature out there describing a wide range of approaches, but I haven't found any recent surveys or ...
35
votes
2answers
8k views

Mathematical Libraries for OpenCL?

I am looking for information from anyone that has tried to use OpenCL in their scientific code. Has anyone tried (recently) ViennaCL? If so, how does it compare to cusp? What about OCLTools? Does it ...
26
votes
3answers
21k views

BFGS vs. Conjugate Gradient Method

What considerations should I be making when choosing between BFGS and conjugate gradient for optimization? The function I am trying to fit with these variables are exponential functions; however, the ...
23
votes
1answer
20k views

What is the preferred and efficient approach for interpolating multidimensional data?

What is the preferred and efficient approach for interpolating multidimensional data? Things I'm worried about: performance and memory for construction, single/batch evaluation handling dimensions ...
30
votes
7answers
7k views

Alternatives to Journal of Computational Physics

The Journal of Computational Physics has been an important outlet for computational science in the past, and I have published there before. For the benefit of those (like me) who have signed the ...
18
votes
1answer
2k views

BDF vs implicit Runge Kutta time stepping

Are there any reasons for why one should choose high order implicit Runge Kutta (IMRK) over BDF time stepping? BDF seems much easier to me as $q$ stage IMRK needs $q$ linear solves per time step. ...
13
votes
1answer
5k views

Strong vs. weak solutions of PDEs

The strong form of a PDE requires that the unknown solution belongs in $H^2$. But the weak form requires only that the unknown solution belongs in $H^1$. How do you reconcile this?
27
votes
5answers
17k views

Fastest Delaunay triangulation libraries for sets of 3D points

Which is the fastest library for performing delaunay triangulation of sets with millions if 3D points? Are there also GPU versions available? From the other side, having the voronoi tessellation of ...
19
votes
5answers
3k views

Parallel Scientific Computation Software Development Language?

I want to develop a parallel scientific computation software from scratch. I want some thoughts on which language to start. The program involves reading/writing data to txt files and doing heavy ...
10
votes
4answers
40k views

Why are Runge-Kutta and Euler's method so different?

I am solving a system of linear equations, $\underline {\dot x}=\underline A\cdot \underline x$, numerically. I have done this using the popular of methods of Euler and Runge-Kutta (RK). I have ...
32
votes
2answers
9k views

When should log1p and expm1 be used?

I have a simple question that is really hard to Google (besides the canonical What Every Computer Scientist Should Know About Floating-Point Arithmetic paper). When should functions such as ...
29
votes
9answers
2k views

What is a good way to run parameter studies in C++

The problem I'm currently working on a Finite Element Navier Stokes simulation and I would like to investigate the effects of a variety of parameters. Some parameters are specified in an input file ...
22
votes
3answers
14k views

Recommendation for Finite Difference Method in Scientific Python

For a project I am working on (in hyperbolic PDEs) I would like to get some rough handle on the behavior by looking at some numerics. I am, however, not a very good programmer. Can you recommend ...
18
votes
2answers
4k views

Discontinuous Galerkin: Nodal vs Modal advantages and disadvantages

There are two general approaches to representing solutions in the discontinuous galerkin method: nodal and modal. Modal: Solutions are represented by sums of modal coefficients multiplied by a set of ...
16
votes
5answers
5k views

Parallel optimization algorithms for a problem with very expensive objective function

I am optimizing a function of 10-20 variables. The bad news is that each function evaluation is expensive, approx 30 min of serial computation. The good news is that I have a cluster with a few dozen ...
16
votes
2answers
2k views

(how to) write simulations that run faster?

I have started using python as the programming language for doing all my assignments in CFD. I have a very little experience in programming. I am from mechanical engineering background and am pursuing ...
19
votes
3answers
774 views

Is it well known that some optimization problems are equivalent to time-stepping?

Given a desired state $y_0$ and a regularization parameter $\beta \in \mathbb R$, consider the problem of finding a state $y$ and a control $u$ to minimize a functional \begin{equation} \frac{1}{2} \...
17
votes
2answers
4k views

Disadvantages of common discretization schemes for CFD simulations

The other day, my computational fluid dynamics instructor was absent and he sent in his PhD candidate to substitute for him. In the lecture he gave, he seemed to indicate several disadvantages ...
16
votes
1answer
1k views

When should implicit methods be used in the integration of hyperbolic PDEs?

Numerical methods for solving PDEs (or ODEs) fall into two broad categories: explicit and implicit methods. Implicit methods allow larger stable timesteps but require more work per step. For ...
16
votes
5answers
3k views

What is the advantage of multigrid over domain decomposition preconditioners, and vice versa?

This is mostly aimed for elliptic PDEs over convex domains, so that I can get a good overview of the two methods.
15
votes
4answers
14k 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
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 ...
24
votes
4answers
2k views

When should I use C++ expression templates in computational science, and when should I *not* use them?

Suppose that I'm working on a scientific code in C++. In a recent discussion with a colleague, it was argued that expression templates could be a really bad thing, potentially making software ...
19
votes
4answers
3k views

For which statistical methods are GPUs faster than CPUs?

I have just installed a Nvidia GT660 graphic card on my desktop and, after some struggle, I manage to interface it with R. I have been playing with several R packages that use GPUs, especially ...
17
votes
4answers
3k views

Selecting most scattered points from a set of points

Is there any (efficient) algorithm to select subset of $M$ points from a set of $N$ points ($M < N$) such that they "cover" most area (over all possible subsets of size $M$)? I assume the points ...
17
votes
5answers
3k views

Is there a good, easy-to-use, high quality open source CFD solver out there?

My thesis is on developing numerical methods for model reduction in combustion. I run my methods purely on the chemistry part of combustion simulations, and I have plenty of case studies for 0-D ...
13
votes
1answer
4k views

PDE solvers for Drift-diffusion and related models

I'm trying to simulate basic semiconductor models for pedagogical purposes--starting from the Drift-diffusion model. Although I don't want to use an off-the-shelf semiconductor simulator--I'll be ...
13
votes
1answer
7k views

How does density functional theory scale with system size?

Theoretically, how does the time to do a density functional theory (DFT) calculation scale with the number of electrons? I'm interested in "typical" DFT implementations such as VASP, ABINIT, etc., not ...
6
votes
2answers
5k views

Understanding the Courant–Friedrichs–Lewy condition

I understand these equations in particular can be solved easily without use of computational methods. Although right now I am concerned with trying to solve these equations using numerical integration ...
5
votes
5answers
4k views

Recommendation for an introductory level book in computational physics?

I'm a physics undergrad, looking for a good introductory book on computational science, and numerical methods. Mostly I'm looking for applied books. (Simply because... in a theoretical book, if I can'...
3
votes
4answers
10k views

Estimating the Courant number for the Navier-Stokes Equations under differing Reynolds number regimes

I am familiar with the Courant-Friedrich-Lewy Condition in as far as it applies to the stability of explicit finite difference schemes for standard parabolic and hyperbolic PDEs. However, when ...
14
votes
4answers
7k views

Boundary conditions for the advection equation discretized by a finite difference method

I am trying to find some resources to help explain how to choose boundary conditions when using finite difference methods to solve PDEs. The books and notes which I currently have access to all say ...
14
votes
5answers
562 views

Examples of PDE computations using parallelism in both space and time

In the numerical solution of initial boundary value PDEs, it is very common to employ parallelism in space. It is much less common to employ some form of parallelism in the time discretization, and ...
13
votes
1answer
7k views

Understanding the Wolfe Conditions for an Inexact line search

According to Nocedal & Wright's Book Numerical Optimization (2006), the Wolfe's conditions for an inexact line search are, for a descent direction $p$, Sufficient Decrease: $f(x+\alpha p)\le f(x)+...
17
votes
6answers
3k views

To what extent is generic and meta-programming using C++ templates useful in computational science?

The C++ language provides generic programming and metaprogramming through templates. These techniques have found their way into many large-scale scientific computing packages (e.g., MPQC, LAMMPS, CGAL,...
15
votes
2answers
5k views

What is the purpose of the test function in Finite Element Analysis?

In the wave equation: $$c^2 \nabla \cdot \nabla u(x,t) - \frac{\partial^2 u(x,t)}{\partial t^2} = f(x,t)$$ Why do we first multiply by a test function $v(x,t)$ before integrating?

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