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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematic... s and documentation) * //cf.// [[teaching:progappchim:start#les_librairies_scientifiques_essentiell... tension towards the matrix inversion * lower-upper LU decomposition and complexity (N³ for the dec... d'extrapolation (Richardson, Burlish-Stoer) * applications : * équations de cinétique chimique
- numerical_integration
- one (usually a polynomial form) which is a good approximation and easier to compute. [[wp>Numerical_i... rate.html|Integration (scipy.integrate)]] ===== Applications ===== * Perform better integration cal... 1/acs.jchemed.8b00193|Employing Spreadsheets for Applying Calculus in Upper-Level Chemistry Courses]] Paul D. Cooper, J. Chem. Educ., 2018, 95 (10), pp 18
- partial_differential_equation
- equations are obtained by standard methods developped and implemented in specialized softwares : * ... od|finite difference method]] can be more easliy applied to a lot of classical PDE. In this method, fu... alues at certain grid points and derivatives are approximated through differences in these values. On... nd unsteady conditions, for which same equations apply. The [[wp>Heat_equation|heat equation]] is a pa
- system_of_linear_equations
- ksubstitution * 2.3 LU Decomposition and Its Application * Python [[https://docs.scipy.org/doc/n... amples-public/html/notebooks/calculation_methods_applied_to_chemistry/Gauss-Jordan-01.ipynb]] ===== Exercices and applications ===== * Exercices : * write a pyth... d in the product of two triangular matrix (Lower-Upper decomposition). This n<sup>3</sup> step is real
- root-finding_algorithm
- is said to bracket a root if f(a) and f(b) have opposite signs. * [[wp>Secant_method|Secant method]... mize.html|scipy.optimize]] package (root) ===== Applications ===== * ... ===== Références ===== ... p://numerical.recipes/]] * in C : [[http://apps.nrbook.com/c/index.html]] * [[http://www2.un... Numerical_Recipes.pdf]], p 347... * [[http://apps.nrbook.com/empanel/index.html#]] * Chapter
- eigenvalues_and_eigenvectors
- ?) * [[wp>QR_algorithm|QR algorithm]] ===== Applications ===== * collisional relaxation * /... ors of a square array * SciPy (more complete wrapper on [[wp>LAPACK|LAPACK]] fortran package) * ... chapter 11 Eigensystems p 456... * [[http://apps.nrbook.com/empanel/index.html#]] * Python NumP
- numerical_methods_for_ordinary_differential_equations
- _extrapolation|Richardson extrapolation]] ===== Applications ===== * chemical kinetics * populati... Numerical_Recipes.pdf]], p 707... * [[http://apps.nrbook.com/empanel/index.html#]] * predator–pr... torial/|Automatic Code Generation with SymPy]] → applications to ODE and chemical kinetics * [[http: