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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematic... ls : * Jupyter notebook (interactive web-based environment) * qtconsole (high level Python... ive documentation (on anaconda website and dedicated websites) * GNU/Linux OS (preferred) * Jupyter introductions, tutorials, ... * [[https://med
- system_of_linear_equations
- ar equations ====== <note tip>Numerical methods used to solve such problem allow to introduce and expe... https://docs.scipy.org/doc/numpy/reference/generated/numpy.linalg.solve.html#numpy.linalg.solve|numpy.... er notebooks ===== * Example file (to be continued) : [[https://notebooks.azure.com/linusable/librar... es-public/html/notebooks/calculation_methods_applied_to_chemistry/Gauss-Jordan-01.ipynb]] ===== Exerc
- partial_differential_equation
- tions of partial differential equations are obtained by standard methods developped and implemented in specialized softwares : * Finite element method * Finite volume method * Boundary element me
- numerical_methods_for_ordinary_differential_equations
- mber of the Runge–Kutta family is generally referred to as "RK4", "classical Runge–Kutta method" or si... enz equations, note it is not Lorentz) first studied by Edward Lorenz. It is notable for having chaoti... c solutions of the Lorenz system which, when plotted, resemble a butterfly or figure eight. »</blockqu... p://code.activestate.com/recipes/577816-synchronized-chaos-using-lorenz-attractor|Synchronized Chaos u
- root-finding_algorithm
- equations f(x) = 0 ====== <note tip> Algorithm used to find roots of an equation use iterations, and ... lution when a sufficiently accurate value is reached. The rate of convergence depends on the used method and the function f(x). Some methods (Newton-Raphson) need the derivative of the function f(x). </note> *
- eigenvalues_and_eigenvectors
- h that $Av=\lambda v$. * LR algorithm, developed by Heinz Rutishauser (1958 ?) * [[wp>QR_algor... * //e.g.// [[https://pubs.acs.org/doi/abs/10.1021/ed066p142|Collisional relaxation via eigenfunction-e... J. Chem. Educ., 1989, 66 (2), p 142 DOI: 10.1021/ed066p142 * population dynamics, evolution (statio... https://docs.scipy.org/doc/numpy/reference/generated/numpy.linalg.eig.html|linalg.eig(a)]] Compute the
- numerical_integration
- thm and mesh resolution. </note> * Equally spaced methods : * [[wp>Numerical_integration]] ... tion * 4.1 Classical Formulas for Equally Spaced Abscissas * 4.2 Elementary Algorithms * 4... re to [[https://pubs.acs.org/doi/10.1021/acs.jchemed.8b00193|Employing Spreadsheets for Applying Calcu... 2018, 95 (10), pp 1890–1893 DOI: 10.1021/acs.jchemed.8b00193 ===== Références ===== * Numerical rec