Search Results for "gauss pseudospectral method"

RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented. Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree. Disctretization leads to generalized eigenvalue problem, which is solved by procedures from...

This software contains the parallel higher-order boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. A well-posed boundary integral formulation is used to ensure the fast convergence of Krylov subspace linear solver such as GMRES. The molecular surfaces are first discretized with flat triangles and then converted to curved riangles with the assistance of normal information at vertices. To maintain the desired accuracy, four-point Gauss-Radau quadratures are used...

PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations) is a self-contained suite of MATLAB codes that can calculate electronic energies, densities, wavefunctions, and band-bending diagrams within a self-consistent Schrödinger-Poisson formalism.

A cpp class for manage matrix. Support the calculus of the determinant with the Lagrange's algorithm and the Gauss' method. From the revision 11 are avaiable new functions, like crop and cat of matrixes, and the LU decomposition algorithm.

Project what solve matrix M x N by Gauss Jordan method

Java library that implements linear algebra operations: matrix operations (addition, substraction, multiplication, transposing, determinant of matrix , inversion, rank of matrix); linear equations system solving.

qsims simulates quantum dynamics with an (almost) arbitrary time-dependent Hamiltonian. qsims uses a Chebychev polynomial expansion of the Schrodinger propagator, and the pseudospectral method developed by R. Kosloff.