Subdiscipline of theoretical physics which consists in the study of physics problems using numerical algorithms. PLEASE NOTE that questions about computational methods and/or programming are OFF-TOPIC on Physics.SE.

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How do I integrate the Poisson equation to determine the electric potential along a particular direction (e.g., $z$)?

This question is a sequel of sorts to my earlier (resolved) question about a recent paper. In the paper, the authors performed molecular dynamics (MD) simulations of parallel-plate supercapacitors, ...
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1answer
476 views

How is acceleration computed in the leap-frog algorithm in computer simulations of particles?

I am reading the book Computer Simulation of Liquids by Allen and Tildesley (here is another link). On page 80, the authors describe the leap-frog algorithm, which is used extensively in molecular ...
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2answers
356 views

How do you simulate chiral gauge theories on a computer?

David Tong and Lubos Motl have argued that our universe can't possibly be a digital computer simulation because chiral gauge theories can't be discretized, and the Standard Model is a chiral gauge ...
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280 views

How to decide convergence of the ensemble average in a Monte Carlo process

I am simulating electromagnetic scattering off a rough surface. The usual process is to do a Monte Carlo simulation, which is briefly described as follows. Generate a randomly rough surface, and ...
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323 views

fun computational physics projects [closed]

I want to learn how to code in Java and am in need of some cool computational physics projects that would provide motivation to do so. I was wondering if you guys could list some medium-level ...
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339 views

In condensed matter simulations, how is particle number density computed in practice?

I have been reading a recent paper. In it, the authors performed molecular dynamics (MD) simulations of parallel-plate supercapacitors, in which liquid resides between the parallel-plate electrodes. ...
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Why is the canonical ($NVT$) ensemble often used for (classical) molecular dynamics (MD) simulations?

Molecular dynamics (MD) simulation is a common approach to the (classical) many-body problem. It relies on integration of Newton's equations of motion to simulate the trajectories of many (e.g., ...
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3answers
461 views

Adding rotation to internal coordinates

I'm optimizing the geometry of a system composed of several interacting masses (a molecule). The energy of the system depends on the relative position of the masses, and all velocities are zero. In a ...
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41 views

bond energies database [closed]

I’m looking for a public database of bond energies of biochemical compounds. Do you know about any? Otherwise, which is the standard computational methodology to calculate them? Any references would ...
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1answer
742 views

Calculating semi-major axis of binary stars from velocity, position and mass [closed]

I'm trying to calculate the 'instantaneous' semi-major axis of a binary system with two equal (known) mass stars for an $N$-body simulation. I know their velocities and positions at a given time, but ...
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556 views

Interpretation of Stiffness Matrix and Mass Matrix in Finite Element Method

I would like to have a general interpretation of the coefficients of the stiffness matrix that appears in FEM. For instance if we are solving a linear elasticity problem and we modelize the relation ...
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514 views

Comparison of different ab-initio codes

One may find on the web a lot of different computational packages to perform "ab-initio" calculations of electron structure of the solids. Usually, the documentation is not quite transparent about the ...
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84 views

References for circular restricted 3 body problem?

Does anyone know of any good references for the CR3BP -- the circular restricted 3 body problem? Emphasizing on real-life applications, and interpretation of the numerical solutions? Thank you. There ...
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210 views

Modeling the trajectory of a particle in an Electric field [closed]

[This problem has been resolved, sorry for posting in the wrong forum!] (I was trying to model the trajectory of a particle in an electric field.)
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1answer
350 views

Does the universe follow a general physical and computational principle of evolution?

Evolution is a principle in biology, whereby organisms evolve their ability to replicate and multiply in numbers over successive generations. From a computational point of view, the organisms employ a ...
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2answers
631 views

Implementing simple atom model using density functional theory (DFT)

I am trying to write computer code which will find the energy and density function for an atom with $Z$ protons and $N$ electrons. I am working in 1D for simplicity and would like to make the overall ...
5
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1answer
242 views

What equation describes the electrostatic potential in these circumstances?

I have a solver for Poisson's equation and it works nicely. It uses finite differences. It works in the presence of multiple dielectrics. It also solves the Poisson Boltzmann equation. That is, fixed ...
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1answer
308 views

Boundary condition for water waves generation

I am trying to model water wave propagation in 2D with CFD. What would be a suitable boundary condition to generate the waves on the left boundary? Currently I vary the fraction of water above the ...
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1answer
569 views

Calculating Kramers-Kronig using Mathematica [closed]

First of all, I know there is a Mathematica group in beta, but I don't think the problem of the following is directly a Mathematica issue. I am trying to calculate the change of the refractive index ...
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2answers
826 views

Can cellular automata be reconcilied with quantum mechanics?

CAs are deterministic representations of the universe, which, according to the Bell's inequality are not entirely accurate. Cells interact "locally" (only with the closest neighbours), while quantum ...
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1answer
101 views

buiding circuits from color superconductors

caveat: the sort of exotic matter engineering in here is currently beyond the reach of our technology, but, that having been said: Has their been any research on building models of these sorts of ...
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3answers
690 views

Nanorobots. What stops us from producing them yet?

If we can already predicts accuratelly motion on molecular levels, what stops us from developing small robots to, for instance, navigate through our blood vessels looking for cancerous cells and ...
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1answer
130 views

Consideration of static atomic displacements in electronic structure calculations

I am hoping to discuss some details of electronic structure calculations. I am not an expert on this topic, so please forgive any abuse of terminology. It is my understanding that first principles ...
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0answers
119 views

Calculating collisions in realtime - dealing with a delay in time [closed]

I wasn't sure in which stackexchange to post this, since the questions deals with a lot of different topics. I've posted it first at stackoverflow, but I've been redirected here... Suppose: You're ...
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1answer
258 views

Numerical algorithms to generate a random wavefunction from a thermal ensemble

I am seeking an algorithm to generate a random wavefunction = $\sum {c_i |\varphi _i\rangle }$ from a thermal ensemble, whose density matrix $\rho \sim e^{-\beta H}$, without the need to diagonalize ...
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1answer
25k views

How Does force relate to velocity

I had originally asked this question on math overflow and it was suggested that I ask it here. So I know that a force will change the magnitude of velocity if it is at an angle other that 90 degrees. ...
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3answers
799 views

Non-computable numbers in Physics

It is known that there are real numbers that can't be calculated (non-computable numbers). Quite probably that some physical phenomena (it is possible still undetected) depend on this numbers. Whether ...
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1answer
375 views

Numeric method to calculate the charge distribution on a conducting surface?

If I have an arbitrary (closed?) conducting surface and a nearby charge density, is there a simple numeric way of computing the induced charge distribution on the surface?
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169 views

Detailed procedures of numerical calculations in lattice models [closed]

I am looking for a reference to show me a detailed procedure of numerical calculation of a physical quantity of a lattice. I have knowledge of the physics part and I am able to find it. My problem ...
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3answers
352 views

Can the Metropolis-Hastings algorithm be generalized to quantum systems?

The Metropolis-Hastings algorithm is an efficient way of simulating classical ensembles using the Monte Carlo method. Is there a generalization of this algorithm to quantum systems? What I DON'T have ...
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1answer
152 views

If the graph isomorphism problem can't be solved in polynomial time, do spin-networks in loop quantum gravity violate the Church-Turing thesis?

If the graph isomorphism problem can't be solved in polynomial time, do spin-networks in loop quantum gravity violate the Church-Turing thesis? To determine whether or not two graphs are isomorphic ...
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1answer
126 views

Looking for a good introductory-level review of pseudopotential methods

I'm looking for a good introductory-level review of pseudopotential methods. In particular, I'd like to understand how the self-consistent pseudopotential methods work.
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5answers
2k views

What do theoretical physicists need from computer scientists?

I recently co-authored a paper (not online yet unfortunately) with some chemists that essentially provided answers to the question, "What do chemists need from computer scientists?" This included the ...
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2answers
307 views

Why can't we set the lattice spacing 'a' in lattice QCD?

My question is to do with lattice QCD. In the lattice action there is a parameter, 'a', the lattice spacing in physical units. However, if we want to generate a configuration with a certain lattice ...
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1answer
174 views

Filtering and extracting turbulent data from instantaneous dataset

I have collected data on flow velocity at 1 Hz sampling rate for 25 hours using a high resolution acoustic Doppler current profiler (HR-ADCP). how I can decide up to which period is the mean ...
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2answers
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Should acceleration be included in state vector of a Kalman filter?

I'm developing (actually adopting existing solution) a Kalman filter to model motion of a vehicle (UAV or automobile). The state vector will include position, velocity, and, possibly, acceleration. ...
3
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1answer
523 views

Numerical computation of the Rayleigh-Lamb curves

The Rayleigh-Lamb equations: $$\frac{\tan (pd)}{\tan (qd)}=-\left[\frac{4k^2pq}{\left(k^2-q^2\right)^2}\right]^{\pm 1}$$ (two equations, one with the +1 exponent and the other with the -1 exponent) ...
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2answers
992 views

Radial Schrodinger equation with inverse power law potential

Recently I read a paper about solving radial Schrodinger equation with inverse power law potential. Consider the radial Schrodinger equation(simply set $\mu=\hbar=1$): ...
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5answers
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How useful is programming in physics?

I have been wondering recently how useful programming is to a physicist. It seems fairly useful (simulations are a lot cheaper than the actual thing in many cases) in some areas (say space programs), ...
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2answers
4k views

Solving one dimensional Schrodinger equation with finite difference method

Consider the one-dimensional Schrodinger equation $$-\frac{1}{2}D^2 \psi(x)+V(x)\psi(x)=E\psi(x)$$ where $D^2=\dfrac{d^2}{dx^2},V(x)=-\dfrac{1}{|x|}$. I want to calculate the ground state ...
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2answers
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On numerically solving the Schrödinger equation

I just read a paper 'A pocket calculator determination of energy eigenvalues' by J Killingbeck (1979). Link: http://iopscience.iop.org/0305-4470/10/6/001 I have some questions about section 2. Why ...
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3answers
353 views

Future Computer Performance

Moore's law has succesfully predicted up to now that integrated circuit transister density doubles every two years. However, computer performance is dependent on additional factors like architecture, ...
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1answer
3k views

Solving Schrödinger's equation with Crank-Nicolson method

I am trying to numerically solve Schrödinger's equation with Cayley's expansion ($\hbar=1$) $$\psi(x,t+\Delta t)=e^{-i H\Delta t}\psi(x,t)\approx\frac{1-\frac{1}{2}i H\Delta t}{1+\frac{1}{2}i H\Delta ...
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2answers
76 views

Standards for scientific metadata in common-use image formats? [closed]

I have a bunch of JPEG, JPEG2000 GIF and PNG files that in theory could be used for some types of science analysis if there were temporal and spatial information in them. Years ago, I had looked into ...
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3answers
396 views

How to include random force in the simulation (Classical Molecular Dynamics)

I need to implement a random force in my code according to the fluctuation dissipation theorem. I have a Gaussian distribution function ready width average 0 and distribution 1 and I know I need to ...
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1answer
181 views

What software can I use to simulate supersonic gas particle flow? [closed]

Please please help me out with this. I am trying to find a software/program that I could use the simulate the scattering effect of light when it strikes gas particles moving at supersonic speeds? ...
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1answer
2k views

What programming languages would be helpful for a physicist to know? [closed]

From the vantage point of a physicist and the kind of problems he would like a computer program to solve, what are the essential programming languages that a physicist should know. I know C++ and I ...
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5answers
721 views

Home-made lattice calculation?

The topic of Lattice QCD or Lattice gauge theory or even Lattice field theory is quite old now. And the main reason for the interest in the topic is the ability to calculate nonperturbative stuff on a ...
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3answers
358 views

Supergravity calculation using computer algebra system in early days

I was having a look at the original paper on supergravity by Ferrara, Freedman and van Nieuwenhuizen available here. The abstract has an interesting line saying that Added note: This term has now ...
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2answers
342 views

Mixed conductive and convective heat transfer

I want to make a finite element analysis of a cold airflow through warmer pipes. In particular I want to see how the pipes cool down and the air heats up, as it travels through the pipes. Wich are the ...