numerical algorithms

  1. N

    How to judge the singularity of a matrix in numerical method?

    Summary: different methods give different results. They are not consistent. Summary: different methods give different results. They are not consistent. I use two different methods to detect whether a matrix is singular. The result of calculating the determinant of a 9-order square matrix is...
  2. D

    Python Lennard Jones potential (analytic and numerical solutions)

    Summary: I'm starting a project in my lab where I need to make a program using the Lennard-Jones potential equation in Python. There also needs to be an output graph with the program showing the function. I'm having problems finding workable codes (I keep running into errors) that I could use...
  3. A

    A N-Body Simulation using symplectic integrators

    Hi, I hope I am in the right section of the forum. I was trying to understand the following algorithm: and particulary this part: def advance(dt, n, bodies=SYSTEM, pairs=PAIRS): for i in range(n)...
  4. T

    A Implicit Euler method with adaptive time step and step doubling

    For Initial Value problems I want to implement an ODE solver for implicit Euler method with adaptive time step and use step doubling to estimate error. I have found some reading stuff about adaptive time step and error estimation using step doubling but those are mostly related to RK methods. I...
  5. L

    A How to choose the number of particles per site in Fermionic DMRG?

    I am doing DMRG (in traditional formalism, not MPS) for Hubbard model H = -t ∑i ∑σci,σ ci+1,σ + U∑ini,σni,σ- In every iteration we add two sites to the system, but how do we set that how many particles are allowed in the system?
  6. Bassa

    "Shooting Method" for simulating a Particle in an Infinite Square Well

    Hello! I am trying to write a program that solves the Schrodinger Equation for a particle in an infinite square well. I did a lot of research regarding the methods that could be used to accomplish this. I am writing this program in Matlab. The method I am using is called the Shooting Method. In...
  7. G

    A Computing solutions to the radial Schroedinger equation?

    Hi all, I'm trying to compute the solutions to a general case for a Schroedinger equation with a radial potential but I'm stuck on a rather small detail that I'm not sure about. It's well known that I can perform the change of variables to spherical coordinates and express the radial part of the...
  8. J

    A How do I supply arpack drivers with all starting vectors?

    I am using arpack (the dsdrv1 driver) to iteratively solve the eigenvalue problem Ax = λx I am interested in the first m eigenvectors, and I have very good initial approximations for these vectors, so I would like to use my m starting vectors as an initial guess. However, arpack only seems to...
  9. J

    A Efficiently Computing Eigenvalues of a Sparse Banded Matrix

    I have a Hamiltonian represented by a penta-diagonal matrix The first bands are directly adjascent to the diagonals. The other two bands are N places above and below the diagonal. Can anyone recommend an efficient algorithm or routine for finding the eigenvalues and eigenvectors?
  10. P

    I Numerical Calculus of Variations

    I attempt to solve the brachistochrone problem numerically. I am using a direct method which considers the curve ##y(x)## as a Lagrange polynomial evaluated at fixed nodes ##x_i##, and the time functional as a multivariate function of the ##y_i##. The classical statement of the problem requires...
  11. F

    A Numerical integration of motion

    Hi, I'd like to build a simulation (realtime) of space ships near a black hole (neutral, still or rotating possibly). Key features would be: 1) the ships are test particles that do not affect the metric a) possibly test rigid-bodies with GR consistent rotational DOF. 2) the ships can fire...
  12. S

    A Imaginary time propagation to find eigenfunctions

    Hi, I have been trying to use imaginary time propagation to get the ground state and excited states eigen function but the results I got is different from the analytical solution. I know that to get excited states, I should propagate 2 or more orthogonal functions depending on the number of...
  13. Raptor112

    A Monte Carlo Wavefunction Methods

    From the Theory of Open Quantum Systems; the Euler scheme is given by: ##\psi_{k+1} = \psi_{k} + D_1(\psi_k)\Delta t + D_2(\psi_k) \Delta W_k## and is a scheme of order 1. What does the order of convergence mean? From my understanding higher order schemes require fewer interations to give a...