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- methcalchim
- ====== Calculation methods applied to chemistry ====== ===== Synopsis (english) ===== ==== Mathematica... Python.org]] interactive tutorial with code execution * [[https://www.datacamp.com/courses/intro-to... coursera.org/course/interactivepython|An Introduction to Interactive Programming in Python (Beginners)]... ra) * [[https://www.edx.org/course/introduction-computer-science-mitx-6-00-1x-9|Introduction to C
- system_of_linear_equations
- .e.// quadratic time solutions using LU decomposition.</note> ===== Theory ===== * [[wp>System_of_linear_equations]] * [[wp>Gaussian_elimination]], Gauss and Gauss-Jordan eliminations (diagonalization, triangularization) * [[wp>Pivot_element]], pivoting * [[wp>LU_decomposition]] * [[wp>Triangul
- partial_differential_equation
- l problems concern the chemical and thermal diffusion problem, in either steady and unsteady conditions... or which same equations apply. The [[wp>Heat_equation|heat equation]] is a parabolic partial differential equation that describes the distribution of heat (or variation i
- numerical_integration
- ====== Numerical integration ====== <note tip> Calculation of definite integrals implies to replace the function by another one (usually a polynomial form) which is a good approximation and easier to compute. [[wp>Numerical_integration
- numerical_methods_for_ordinary_differential_equations
- ====== Integration of Ordinary Differential Equations ====== * [[wp>Ordinary_differential_equation|Ordinary Differential Equations]] (ODE, ODEs) *... orrector method]] * [[wp>Richardson_extrapolation|Richardson extrapolation]] ===== Applications ===== * chemical kinetics * population dynamics, [[
- root-finding_algorithm
- note tip> Algorithm used to find roots of an equation use iterations, and a numerical criterion to accept a solution 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 deri
- eigenvalues_and_eigenvectors
- thm|Eigenvalue algorithm]] * [[wp>Power_iteration|Power iteration]], a simple numerical algorithm producing a number $\lambda$, the greatest (in absolut... ===== Applications ===== * collisional relaxation * //e.g.// [[https://pubs.acs.org/doi/abs/10.1021/ed066p142|Collisional relaxation via eigenfunction-eigenvalue expansion: Analysis