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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematic... on (Beginners)]] (Coursera) * [[https://www.edx.org/course/introduction-computer-science-mitx-6-... Computer Science and Programming Using Python]] (edX) * [[wp>Anaconda_(Python_distribution)|Anacond... ls : * Jupyter notebook (interactive web-based environment) * qtconsole (high level Python
- numerical_methods_for_ordinary_differential_equations
- mber of the Runge–Kutta family is generally referred to as "RK4", "classical Runge–Kutta method" or si... ze control for Runge-Kutta methods]] * [[wp>Predictor–corrector_method|Predictor–corrector method]] * [[wp>Richardson_extrapolation|Richardson ext... –Volterra_equations|Lotka–Volterra equations]] (predator–prey equations) * molecular dynamics, [[htt
- 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
- 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... alysis of a simple case]] Wendell Forst, J. Chem. Educ., 1989, 66 (2), p 142 DOI: 10.1021/ed066p142 * population dynamics, evolution (stationary [[wp>po
- 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> *
- 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
- 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... evel Chemistry Courses]] Paul D. Cooper, J. Chem. Educ., 2018, 95 (10), pp 1890–1893 DOI: 10.1021/acs.