# Questions tagged [computational-physics]

Computational physics is the study and implementation of numerical algorithms to solve problems in physics for which a quantitative theory already exists.

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### Good examples of “two is easy, three is hard” in computational sciences

I recently encountered a formulation of the meta-phenomenon: "two is easy, three is hard" (phrased this way by Federico Poloni), which can be described, as follows: When a certain problem is ...
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### Are there simple ways to numerically solve the time-dependent Schrödinger equation?

I would like to run some simple simulations of scattering of wavepackets off of simple potentials in one dimension. Are there simple ways to numerically solve the one-dimensional TDSE for a single ...
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### What language should I use when teaching an undergraduate course in computer programming?

Going to teach students of undergraduate level a course titled Introduction to Computer Programming. I am confused a bit. In Computational Physics scientists use C/C++ or Python or Fortran,CUDA etc.......
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### Why is leapfrog integration symplectic and RK4 not, if the latter is more accurate?

In a system where energy theoretically should be conserved, the most accurate simulation would conserve energy (as well as giving accurate positions, velocities and etc). RK4 is more accurate than ...
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### Quality of linear congruential generators for random numbers

I'm doing some simulations of the Langevin equation, for various external forces. Being told that C's rand() from stdlib.h can ...
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### Conserving Energy in Physics Simulation with imperfect Numerical Solver

I am creating a C++ Physics Simulation where I need to move an rigid body through an acting force field. Problem: simulation does not conserve energy. Quesiton: abstractly, how is conservation of ...
10k views

### How do I plot the surface of a 4D plot?

I am trying to plot the wave function for a particle in a 3D box. This requires me to plot 4 variables: x, y, z axes and the probability density function. The probability density function is: ...
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### What are the differences between CFD simulations and realistic ocean/atmosphere model simulations?

The field of computational fluid dynamics (CFD) is dedicated to solving the Navier-Stokes equations (or some simplification of them). A subset of CFD, ocean and atmospheric models numerically solve ...
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### Galerkin method: Test functions vs. Basis functions

I'm a novice to finite element and I'm finding quite hard to find the actual difference between Test function(s) and Basis function(s). I would be glad if somone could explain me that and point out ...
4k views

### Calculating the log-determinant of a large sparse matrix

I need to calculate $\log(\det (\mathbf M_i))$ where the $\mathbf M_i$'s are large sparse matrices, which are real, symmetric and positive semi-definite. I hope to have between $10$ and $100$ of ...
516 views

### DIIS method to accelerate SCF convergence for stretched geometries

I am implementing from scratch an Hartree-Fock calculation in the STO-3G basis set to perform Born-Oppenheimer molecular dynamics. I have a Restricted Hartree-Fock procedure that can reproduce very ...
349 views

### Finite-difference software for solving custom equations

Are there any good, easy to use, software for simulating the evolution of systems of generic differential equations? I know there are custom programs for various specific circumstances (such as ...
646 views

### Introductory book on computational physics [duplicate]

I'm currently working on my MS in CS and have developed an interest in astrophysics. Luckily one of my professors is a astrophysicist and is currently doing research through computational physics and ...
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### Why should I renormalize physical variables?

I am working with legacy physical codes and I develop new ones based on the output of them. They all use their own internal normalization of variables (for example all distances are divided by the ...
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### Calculating partial trace of array in NumPy

A simulation I'm doing requires me to calculate the partial trace of a large density matrix. I am trying to calculate it using tools from numpy, but my code seems to be having some problems. For ...
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### Efficiently finding all (x,y,z) points within certain distance of point P

I am using Python, and I have a Pandas dataframe with hundreds of thousands, if not millions, of $(x,y,z)$ coordinates. I am looking to find an efficient method to index the original dataframe so that ...
I need to put $N$ spheres with given radius $R$ randomly in a Volume $[-0.5,0.5]^3$, without any overlap of spheres. If I choose values so that all the spheres will occupy ~57% of the total volume, I ...