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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Trotter splitting and entanglement entropy

I have heard that a numerical solution to the Schrodinger equation using the Trotter splitting formula for a many-body Hamiltonian can cause an artificial increase in the entanglement entropy. I was ...
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512 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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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
116 views

Why does the Metropolis algorithm allow changes even for ∆E > 0?

In the Metropolis Monte Carlo algorithm, why can you accept changes even for ∆E > 0 (provided that a random number is less than a given probability ratio, e.g. exp(-β∆E))?
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2answers
131 views

What is a good model for computing water dropping on a surface?

Before introducing my question I would like to outline the fact that I'm a coder, so I can be wrong when using some kind of terminology. What is a good model for computing the flow, the shape and all ...
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3answers
794 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
132 views

I'm getting weird autocorrelations when simulating an Ising model below the critical temperature

So I'm simulating an Ising model using Monte Carlo and the Metropolis algorithm. After letting it reach equilibrium, I try to calculate the autocorrelation of the magnetization. As long as the system ...
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2answers
1k views

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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443 views

Acceptance probability 2D Ising Model

Disclaimer: I just found a possible solution - eventhough i don't really understand, whats wrong with my prior approach. Edit: I just tried to calculate it from scratch and found the following: $E ...
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2answers
269 views

How can one determine at which distance the Lennard-Jones potential reaches a given value?

My question is fairly simple, but I do need clarification on how to get the inverse of the Lennard-Jones potential V(x). I am working with the following expression: $$ V(x) = e\times[(R/x)^{12} ...
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3answers
763 views

Calculate kinematics of body movement from the set of spatial coordinates

Short intro I have a set of 3D (x,y,z) spatial coordinates of arm movement obtained using motion capture system. The example set of such coordinates looks like this (rounded up): ...
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1answer
121 views

Turning a finite difference equation into code (2d Schrodinger equation)

I am trying to convert the following finite difference equations into code (taken from the bottom of page 12 of this thesis by Maike Schulte Numerical Solution of the Schrodinger Equation on Unbounded ...
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1answer
73 views

Question about Metropolis Monte Carlo in the case of equal energies

If configuration A is equal to configuration B in a Metropolis Monte Carlo method, do you still do the attempted update?
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1answer
74 views

Is there a normalized form of the Euler equation discretized with finite volumes?

I want to calculate a flux on my fpga using the Euler equations with the finite volume method. Unfortunately the values of the state variables differ a lot. For example the pressure has a value of ...
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1answer
122 views

Computational Fluid Dynamics methods

I have read some articles about the finite difference method on a cartesian orthogonal grid. I understand how it works when Dirichlet boundary conditions are used, or when Neumann boundary conditions ...
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1answer
158 views

Strange Behavior in Spring Computer Model

To learn more about oscillatory motion which I am learning about in my high school physics class, I have created a computer model of a damped spring where the damping force is proportional to ...
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1answer
52 views

Kernel normalization in Smoothed Particle Hydrodynamcs

I am trying to write some code for a fluid simulation. I have read about Smoothed Particle Hydrodynamics (SPH) and my question is related to the properties of the smoothing kernel. How do I set the ...
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2answers
67 views

Difference in calculated and simulated ellipsies

My task here is to determine orbit parameters, using current values: $\mu=GM$ - standard gravitational parameter $r$ - distance to the object with Mass $M$ $v$ - speed of the object in the point $r$ ...
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1answer
63 views

Getting nonphysical results when solving for the index of refraction of a slab?

I'm trying to computationally find the refractive indices (real and imaginary) for a thin slab suspended in air (so the only indices to deal with are air and my material's). I've experimentally taken ...
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1answer
130 views

Smoothed Particle Hydrodynamics, Chemical Reactions and Stiffness [closed]

Dear people from stackexchange physics. I have been using SPH for quite a while to simulate free boundary flow, and just recently we tried to include some kind of (simple) chemical reaction in our ...
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2answers
92 views

Discrete approximation of charge density

Given the electric potential $\Phi(r)$ and the Poisson's equation: $$ \nabla^2 \Phi(r) = - 4\pi \rho(r)$$ Consider the 2-dimensional case and let's say that I want to discretize this using a square ...
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1answer
122 views

Deriving the change in the Helmholtz free energy in the context of the free energy perturbation method

I am reading Free Energy Calculations: Theory and Applications in Chemistry and Biology by Chipot and Pohorille. At the beginning of the text (page 19, for example), the authors define the Helmholtz ...
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1answer
115 views

reversible cellular automata

Let's suppose a cellular automaton has a value $b(r,t)$ belongs to $Q$ at site $r$ and time $t$, where $Q$ is the set of possible states at each site. Let $N(r, t)$ be the values of the states of all ...
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2answers
167 views

Why are Markov chains better than naive algorithm for Random picking?

I have a question about the problem of coming up with a random distribution of non-overlapping coins in a given two dimensional space. I don't understand why using the random sequential adsorption ...
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2answers
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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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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1answer
568 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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1answer
16 views

Thermal conduction through 1D rod with changing thermal diffusivity?

I've been working with solving partial differential equations in 1D numerically using the finite difference scheme. My case is for example this: I've got a rod that's insulated around the sides such ...
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1answer
48 views

Why is the ground state energy of the Heisenberg XXZ Model unbounded for some values of $J$?

At the moment, I'm looking at numerically studying the Heisenberg XXZ model. The Hamiltonian is given below: $$ H=\sum_{j=1}^{N-1}\left(J S_j^z ...
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1answer
91 views

Physical simulation in python [closed]

Is there a "standard" python package used to aid in physical simulations? What is the most popular? edit: perhaps I should have worded this question differently. Something more to the effect: Could ...
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1answer
87 views

A puzzle of thermalization in simulating the 3D XY-model

I am learning the classical Monte Carlo simulation. When I simulate the 3D XY-model $$ \beta H = -\beta J \sum_{<i,j>} cos(\theta_i-\theta_j) $$ where $\beta$ is the inverse of the temperature ...
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1answer
78 views

Ground state Phase Diagram of Bose-Hubbard Model

The Hamiltonian of Bose-Hubbard model reads as $$H=-J\sum\limits_{<i,j>}b_i^{\dagger}b_j+h.c.+\frac{U}{2}\sum\limits_{i}n_i(n_i-1)-\mu\sum\limits_in_i~~~~~~~~~(1)$$ For this we plot phase ...
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1answer
54 views

Calculate Euler equations of fluid dynamics without division?

I'm working on the calculation of the Euler equations with the finite volume method. Unfortunately I'm not allowed to do a division. So I'm wondering if there's a form which does not need a division. ...
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1answer
92 views

Rigid body collision, 3 circles in contact

I'm working on a 2d physics simulation. It's a continuous time simulation, that is, it uses swept shapes over the time-frame and geometrical/vector 'analysis' to determine most immediate time of ...
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1answer
82 views

Motion of rigid body system in absense of work

In the absence of work on the system, is there a closed form equation for the motion of a set of constrained rigid bodies (let's say, using Revolute (ie: simple pivot) constraints)? If the bodies are ...
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1answer
72 views

what is two species Bose Hubbard Model? what chage it takes on Fock basis representation?

The Hamiltonian will look like \begin{equation} \ H= -t^a\sum_{<i,j>}^{}(a_i^\dagger a_i + h.c.)-t^b\sum_{<i,j>}^{}(b_i^\dagger b_i + ...
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1answer
453 views

Magnetic field of permanent magnet [closed]

Hi I am looking for some code to (computationally) calculate the magnetic field of a rectangular permanent magnet in 3D space. Preferably I could edit it to add in my own dimensions. Does anyone know ...
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1answer
117 views

Parameter determining argon phase

Currently I am working a molecular simulation to determine phases of an argon NPT ensemble using Lennard Jones potential. Mainly I use the radial distribution function to determine solid, liquid, or ...
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1answer
289 views

Help: 3D visualization of magnetic field around moving point charge

The diagrams I'm able to find online only show the concentric field lines in the particle's plane, perpendicular to the motion, which of course generalizes to the cylindrical shape around a conductor. ...
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2answers
273 views

Where does Computer Science background students fit in Theoretical Physics [closed]

I am basically an Electronics student - background in computer science (that's where I want to work). I applied for an internship in USA in a research institute where the group is focused in ...
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1answer
257 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
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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0answers
8 views

Is solving Verlet constraints parallelizable? [migrated]

I am a computer science student and I came across the Verlet Cloth simulation. An implementation is here. I was interested in how such computation would lend itself to parallelization. The problem ...
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61 views

How to compute matsubara frequency summation over computer?

Matsubara frequency sum usually takes the following form: $S_\eta = \frac{1}{\beta}\sum_{i\omega_n} g(i\omega_n).$ But in my problem, $g(i\omega_n)$ is a lengthy expression, which can not be ...
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1answer
58 views

Position based dynamics constraint scaling factor

Reading through Müller et al., Position Based Dynamics, 2007 I got lost when passing from equation (5) $$\Delta p = \frac{C(p)}{|\nabla_pC(p)|^2}\nabla_pC(p)$$ to equation (6) (and applying the ...
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47 views

Does Planck's constant imply limits to computing *results*

... I don't mean quantum effects limiting hardware fabrication sizing. Such small scales have for some time exhibited issues. Rather, along the lines of imagining the smallest possible divisions of ...
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1answer
22 views

How do I set up the tridiagonal matrix for a heat diffusion with layers of different thermal diffusivity?

I have Scala code that recreates the Crank-Nicolson solutions for the diffusion equations, and matches 'Excel for Scientists and Engineers' (Joe Billo, Wiley). However, I would like to be able to ...
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29 views

Computer coding of Perdew Burke and Ernzerho (PBE) method

I have been assigned the task to write a computer code to implement the Perdew Burke and Ernzerhof (PBE) method. Does anyone know a good reference which can make the coding of this method easier?
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54 views

XCrysDen Structure file [closed]

Does anyone know how to directly convert a .cif file to a Xcryden structure file(.xsf) ? I know how to extract the lattice vectors and the atom positions from a .cif file, but don't whether the .cif ...
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69 views

Which are the good universities for doing PHD in computational physics? [closed]

Currently i am doing MSC(physics) from Pune university, India. And I want to do PHD in computational physics as it interests me the most. So I want to know which universities will be a good option for ...