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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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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163 views

Calculation of long-range forces in Molecular Dynamics - Ewald summation

I am trying to write a code to calculate the potential and forces, for the same using ewald summation.For this purpose, the formula for potential and force I have used is : $$ U = U^{(r)} + U^{(k)} ...
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100 views

Complex semi-definite programming

I'm doing some calculations and I want to simulate them in python or matlab (or whatever). However I use hermitian matrices and I don't really manage to find a library which enables me to calculate ...
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303 views

Epsilon Tensor in FeynCalc

A few days ago I started to use the Mathematica package FeynCalc and one thing confuses me: Assume we have a four-vector $p_\mu$ and we contract it with the epsilon tensor. FeynCalc produces ...
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148 views

Why is the objective function used in Nudged Elastic Band method reasonable?

In Nudged Elastic Band (NEB) method, which is used to find reaction pathways when both initial and final states are know, an objective function is first constructed and then minimized to find reaction ...
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248 views

confusion in discrete transform to solve kronig penney matrix equation in fourier space

I have a periodic potential $$V(x) =\sum_{K}e^{iKx}V_{K} =\sum_{n}e^{\iota2\pi nx/a}V_{n} $$ where $K =\frac{2\pi n}a$ is the reciprocal lattice vector and $a$ is the lattice constant and $n =\pm ...
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131 views

How to determine predicted CP violation for a given SUSY point?

I'm currently studying at the spectra of some supersymmetric models, and would like to know whether the parameter points I'm looking at are ruled out due to excessive CP violation. I am using SPheno, ...
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246 views

Using Relaxation Method to Model Negative Dielectrics in an electric field?

How can you use the relaxation method to model negative dielectrics? The relaxation method is usually used to model electrostatics problems but negative dielectrics are only see in dynamic systems. ...
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72 views

Are there resources for simulating and/or theoretically describing solitons?

Recently there are striking new ideas emerging on "lower level" dynamics with respect to quantum mechanics involving fluid mechanics principles, including hints of soliton-like aspects to particle ...
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139 views

black body simulation

black body radiation is typically understood from Planck's argument of light resonance in a box, from which the density of states is computed. Now, suppose I want to simulate a black body ...
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69 views

Textbooks on algorithms for the perturbative calculation of High energy physics

For the perturbative calculation of High energy physics, I have known some packages such as FeynArts, FeynCalc, MadGraph, CompHEP, GiNaC, and so on. But I am wondering whether there exists a textbook ...
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90 views

Non-linear Wave Equation - Numerical Methods

Motivation: I'm working with a highly non-linear spherical wave-like equation (second order PDE). The equation can be written on the form $$\ddot{u} = f(t, \dot{u},\dot{u}',u',u'')$$ where ...
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287 views

Exact diagonalization to resolve ground state degeneracies

I am studying a perturbed Toric Code model that is not analytically solvable. On a torus the ground state degeneracy of the unperturbed model is 4. Once we turn on the perturbation there is a change ...
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191 views

How much computer power would we need to model every physical aspect of the universe [closed]

So I know there are equations that give you the total energy in the Universe(Friedman). So about if we we to simulate every single interaction from neurons to physical forces, strong and weak, ...
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148 views

Difference between a Fixed Point and a Limit Point in implementations of the Renormalization Group (RNG) in Large Eddy Simulation (LES) model

In the introduction of this paper, it is explained that and how the application of a dynamic subrid scale model for turbulence into a large eddy simulation (LES) model corresponds to doing one ...
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942 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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123 views

Numerical Tools to find Braiding Statistics of Quasiparticles

While certain classes of systems that exhibit topological order can be solved exactly (such as the Toric Code, Abelian FQH Edges, etc.) there also exist systems (think of perturbed versions of the ...
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4answers
318 views

Computer Science Modeling of Physical World

I am curious what efforts have been made to date to define virtual computer worlds based on the physics we know in the real world? I think it would be awesome to say start off with an atom defining ...
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336 views

Solving the two body problem numerically

I'm trying to solve the two body problem numerically, setting up $G$, $m1$ and $m2$ to be equal to 1. then I located each mass on positions -5 and 5 respectively along the $x$ axis and gave them both ...
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92 views

Is it possible to reconstruct the wavefunction of a molecule from a collection of spectra?

Spectra of a molecule can be calculated if the wavefunction is known. Is it possible to do the opposite?
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172 views

Do algorithms have an intrinsic time direction?

This article says There is no intrinsic time direction in Newton's mechanics nor in the differential equations of the new physics. My question is, do other types of mathematics, say a cellular ...
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1answer
52 views

Quantification of uncertainty, or information loss, when modeling a physical system?

Say I have a physical circuit (say a battery, wires and an incandescent lamp) that I want to model. To model it I could perhaps use: traditional circuit theory some kind of finite element analysis ...
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33 views

Testing the accuracy of a solar system simulation

I've written a java program to model the solar system, and I need to test its accuracy. What would be some good ways to do that? I've checked for conservation of energy and angular momentum. I'm using ...
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240 views

Hamiltonian mechanics really useful for numerical integration? Lagrangian can become 1st-order

(I'm talking about the classical mechanics.) Many texts say that Euler-Lagrange equations are difficult to treat numerically because they are second-order ODEs, ${f_i(\boldsymbol{q, \dot{q}, ...
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2answers
203 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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139 views

Modeling a potential well

I attempted to simulate the interaction of a moving particle and a potential well in Mathematica. The particle should experience a force of -$1/r^2$, if the equation for the potential well is -$1/r$. ...
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200 views

Sampling a distribution (from a galaxy model)

I am reading the following article: http://www.kof.zcu.cz/st/dis/schwarzmeier/galaxy_models.html and am currently at section 5.6 (positions of bodies in a galaxy). I am trying to redo the simulations ...
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69 views

time step in kinetic montecarlo simulation

I have a doubt about how the time step is calculated in kinetic montecarlo simulations. One state with index $i$ is connected to other $N$ states, indexed by $j=1...N$, by transitions that happen ...
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2answers
104 views

Exact Diagonalization of a BdG Hamiltonian on a Finite Lattice

I would like to numerically find the edge modes of a $p_x$ + $i p_y$ BdG Hamiltonian. The lattice version is given by H = $\sum\left[-t \left(c_{m+1,n}^{\dagger} c_{m,n} + \text{h.c} \right) - ...
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3answers
198 views

Textbook recommendation for computational physics

Can anyone recommend some good textbooks for undergraduate level computational physics course? I am using numerical recipe but find it not a very good textbook.
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434 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
160 views

Finding the Riemann tensor for the surface of a sphere with sympy.diffgeom

I have implemented a SymPy program that can calculate the Riemann curvature tensor for a given curve element. However, I am encountering problems solving for the case when the curve element is the ...
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125 views

9-point stencil “equivalent” for advection equation

So I inherited from some people a code that solves the advection-diffusion-reaction equation for a particular system. The original code was first implemented in 1D which worked fine in cartesian ...
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1answer
94 views

Damping a spring force

I'm modelling particles in a system using a spring and damper force. $$F= kx -cv$$ $x=x_i -x_f$, where $x_i$=centre of spring and $x_f$= displaced position. Above $x$ is the displacement and $v$ is ...
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634 views

Tight binding model in a magnetic field

The standard way to treat a tight binding method in a magnetic is to replace the hopping matrix element: $t_{i,j}\rightarrow e^{i\int_i^j\mathbf{A(x)}.d\mathbf{x}}$ the so called "Peierls ...
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1answer
81 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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1k views

Lennard Jones liquid vapour phase transition

I am trying to generate a phase diagram of pressure versus temperature in a NPT ensemble using molecular dynamics method. I am using the Lennard Jones potential with 108 particles and Berendsen ...
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2answers
414 views

Computational Science involve programming? [closed]

I read what is computational science in Wikipedia but the explanation and understanding are not very clear. So, I could you please give a simple example computational science project and what all ...
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1answer
714 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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1answer
160 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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43 views

Current Status of the Monte Carlo Sign Problem

I've been reading about the Monte Carlo sign problem, and I am a little confused about its current status. Specifically, after reading this post When is the "minus sign problem" in quantum ...
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1answer
52 views

Difference between finite volume, characteristic method and plug flow models of a pipe

I have to model pipes (of a district heating network) with ODE's. My background is computer-science, so it is not that easy for me to understand different approaches. Finite volume approach. Method ...
2
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1answer
153 views

Problems implementing Lattice Boltzmann method

I want to make a basic 2D implementation of the Lattice Boltzmann method (in javascript) to simulate gas/fluid flow, but I have run into some problems and I can't seem to find the cause of it. ...
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2answers
218 views

Why does GW-DFT give higher bandgaps in semiconductors

Usually the GW Density Functional Theory (DFT) gives larger band gaps in semiconductors compared to the LDA and GGA methods. This seems to be related to the screened potential in GW, but it is not ...
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2answers
94 views

Is there any untamed physics in the CPU?

In a x86/amd64 CPU could I find an instruction or a combination of instructions that leak inside the system? Could some other physics properties (not accounted by the design) be measured or interacted ...
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1answer
157 views

Density Matrix Renormalization Group (DMRG) Simulation of a String-Net Model

In the following paper, Dr. Xiao Gang-Wen et. al. introduce the idea that string-net condensed states can be represented in terms of tensor product states: http://arxiv.org/pdf/0809.2821.pdf The ...
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1answer
658 views

How to measure the spin-spin correlation in a Monte Carlo simulation of the Ising model?

I'm simulating the Ising Model in 2D up to 5D and I want to calculate the spin-spin correlation, correlation length, and critical exponent of the system. What is a good way to go about doing this? ...
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74 views

Estimating divergence of set of vectors

I have a set of points where directions and intensities of a flow are given (in 3D). Is it possible to estimate the divergence of the flow defined by those vectors? I only need a rough estimate and I ...
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293 views

Simulation of fluid flow using Euler equation

I have been looking on Euler's equations for a while and can't grasp one thing. Suppose we have initial system state with volumes of fluid "hanging" in air (time is frozen and equal to zero), each of ...
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371 views

Numerical Ising Model: Swendsen–Wang algorithm, Percolation theory?

When you look at the original paper of Swendsen and Wang in 1987: "Nonuniversal critical dynamics in Monte Carlo simulations" it is somewhat mentioned that the proposed algorithm uses percolation ...