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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematic... on * [[https://www.datacamp.com/courses/intro-to-python-for-data-science|DataCamp free course "Intro to Python for Data Science"]] * [[https://www.so... sera.org/course/interactivepython|An Introduction to Interactive Programming in Python (Beginners)]] (
- 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... = * Perform better integration calculus compare to [[https://pubs.acs.org/doi/10.1021/acs.jchemed.8b
- numerical_methods_for_ordinary_differential_equations
- r of the Runge–Kutta family is generally referred to as "RK4", "classical Runge–Kutta method" or simpl... arity * bifurcation, period doubling and routes to chaos * Oscillating chemical reactions : Belous... matic Code Generation with SymPy]] → applications to ODE and chemical kinetics * [[http://jakevdp.gi... * chaos : [[https://medium.com/starts-with-a-bang/to-understand-chaos-theory-play-a-game-of-plinko-68a
- 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... .html|polynomial module]], including polyroots(c) to compute the roots of a polynomial. * [[wp>Bisec... invariant]] property : an interval [a, b] is said to bracket a root if f(a) and f(b) have opposite sig
- eigenvalues_and_eigenvectors
- rflow.com/questions/6684238/whats-the-fastest-way-to-find-eigenvalues-vectors-in-python]] * [[https:
- partial_differential_equation
- te difference method]] can be more easliy applied to a lot of classical PDE. In this method, functions