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Showing 3 open source projects for "finite element method"

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    APBS

    APBS

    Biomolecular electrostatics software

    This software has moved to http://www.poissonboltzmann.org/.
    15 Reviews
    Downloads: 0 This Week
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  • 2

    RAtom

    solves nonlinear Kohn-Sham equation for the neutral atom.

    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 LAPACK libraries. ...
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  • 3

    RSchr-5

    Solves one-electron Schrödinger equation, with SLEPc and PETSc

    RSchr-5 calculates the smallest eigenvalues of the one-electron Schrödinger equation. The solved problem is defined on the finite domain, which is a box. The problem is solved with the zero Dirichlet boundary conditions. The implemented algorithm uses Finite Element Method with B-splines as basis functions. Disctretization leads to generalized eigenvalue problem. Program RSchr-5 solves the generalized eigenvalue problem by algorithms implemented in SLEPc amd PETSc libraries. ...
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