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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
92 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
891 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) $ $ \...
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
70 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
21k 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 ...
51
votes
3answers
33k views

What are the conceptual differences between the finite element and finite volume method?

There is an obvious difference between finite difference and the finite volume method (moving from point definition of the equations to integral averages over cells). But I find FEM and FVM to be very ...
56
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 ...
40
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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
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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 ...
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
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3answers
20k 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
19k 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 ...
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 ...
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 ...
16
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
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1answer
4k 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
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5answers
16k 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
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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
38k 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 ...
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 ...
21
votes
3answers
13k 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
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5answers
4k 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 ...
31
votes
2answers
8k 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 ...
19
votes
3answers
748 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
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.
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 ...
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
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 ...
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
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4answers
2k 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
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 ...
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 ...
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 ...
14
votes
5answers
557 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 ...
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 ...
12
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)+...
12
votes
1answer
6k 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 ...
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'...
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,...
13
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?
9
votes
1answer
302 views

Easily understandable argument that normal Runge–Kutta methods cannot be generalised to SDEs?

A naïve approach to solving stochastic differential equations (SDEs) would be: take a regular multi-step Runge–Kutta method, use a sufficiently fine discretisation of the underlying Wiener process, ...
6
votes
1answer
3k views

FEniCS: separate boundary conditions in normal and tangential direction of mesh boundary

Given a vector-valued PDE, I'd like to enforce the boundary conditions $$ \vec{n}\cdot u = g\\ \vec{n}\cdot \nabla (\vec{t}\cdot u) = 0 $$ on the solution $\vec{u}$. If the boundary happens to align ...
21
votes
3answers
2k views

Parallel I/O options, in particular parallel HDF5

I have an application that can be trivially parallelized but its performance is to a large extent I/O bound. The application reads a single input array stored in a file that is typically 2-5 GB in ...
21
votes
10answers
14k views

Fast, lightweight C++ tensor library for dimension-agnostic code

I am looking for a C++ tensor library that supports dimension-agnostic code. Specifically, I need to perform operations along each dimension (up to 3), e.g. calculating a weighted sum. The dimensions ...
16
votes
6answers
2k views

Example of a continuous function that is difficult to approximate with polynomials

For teaching purposes I'd need a continuous function of a single variable that is "difficult" to approximate with polynomials, i.e. one would need very high powers in a power series to "fit" this ...

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