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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematical prerequisites==== ==== Programming bases and tools ==== * Python programming language * [[h... .learnpython.org/|LearnPython.org]] interactive tutorial with code execution * [[https://www.datacamp.com/courses/intro-to-python-for-data-science|DataCamp free course "Int
- numerical_methods_for_ordinary_differential_equations
- r of the Runge–Kutta family is generally referred to as "RK4", "classical Runge–Kutta method" or simpl... ontrol for Runge-Kutta methods]] * [[wp>Predictor–corrector_method|Predictor–corrector method]] * [[wp>Richardson_extrapolation|Richardson extrapolation]]
- root-finding_algorithm
- ations f(x) = 0 ====== <note tip> Algorithm used to find roots of an equation use iterations, and a numerical criterion to accept a solution when a sufficiently accurate va... ed method and the function f(x). Some methods (Newton-Raphson) need the derivative of the function f(x). </note> * Polynomial equations : [[wp>Bairstow's_method|Bairstow's method]] is an efficient alg
- eigenvalues_and_eigenvectors
- ====== Eigenvalues and eigenvectors ====== * [[wp>Eigenvalues_and_eigenvectors|Eigenvalues and eigenvectors]] * Important matrix properties * Hermitian, orthogonality,... ... ue of a matrix $A$, and the corresponding eigenvector $v$, such that $Av=\lambda v$. * LR algorith
- system_of_linear_equations
- equations ====== <note tip>Numerical methods used to solve such problem allow to introduce and experiment on [[wp>Time_complexity]], considering cubic tim... ===== Jupyter notebooks ===== * Example file (to be continued) : [[https://notebooks.azure.com/lin... public/html/notebooks/calculation_methods_applied_to_chemistry/Gauss-Jordan-01.ipynb]] ===== Exercice
- numerical_integration
- te tip> Calculation of definite integrals implies to replace the function by another one (usually a po... al form) which is a good approximation and easier to compute. [[wp>Numerical_integration#Conservative_... of spatial grid discretization. It is interesting to check these errors using various algorithm and me... ion]] * [[wp>Trapezoidal_rule]] * [[wp>Newton–Cotes_formulas]] * [[wp>Simpson's_rule#Compo
- partial_differential_equation
- te difference method]] can be more easliy applied to a lot of classical PDE. In this method, functions... ion in heterogeneous media * ion exchange chromatography ===== References ===== * Finite Volume M