How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]
I’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…
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Author: Manas Sharma
I'm a physicist specializing in computational material science with a PhD in Physics from Friedrich-Schiller University Jena, Germany. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT, and Machine Learning related apps and software from time to time. Can code in most of the popular languages. I like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
Linear Spline – Piecewise Interpolation [C PROGRAM]
Lagrange or Newton polynomial interpolations are useful interpolation techniques to have in your sleeves, but they don’t always give the best or desired…
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Gauss Elimination – EXERCISES [C Programming]
In this post we will be doing a few problems on Gauss-Elimination. These problems/exercises were given in my Numerical Analysis class. These will…
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Modifying Gauss-Elimination for Tridiagonal Systems – C PROGRAM
There are many situations in numerical analysis where we deal with tridiagonal systems instead of a complete set of equations. Therefore, using the…
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Hilbert Matrix – C PROGRAM
A Hilbert matrix is defined as: where and Example: In this post I have written a code that generates Hilbert matrices using C…
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Transpose of a Matrix – C PROGRAM
The transpose of a matrix is the matrix obtained by replacing all elements with The following C code let’s the user enter a…
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Determining Roots of Legendre Polynomials and their weights for Gaussian Quadrature – C PROGRAM
Gaussian Legendre quadrature/ Gauss-Legendre quadrature is a numerical technique used to calculate the definite integral of a function. This is done by evaluating…
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Determinant of a Matrix – C PROGRAM
Recently, I wrote a blog-post on how to perform Gaussian Elimination to reduce a matrix to the echelon form and solve a system…
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Gauss Elimination – C PROGRAM
In this post I am sharing with you, several versions of codes, which essentially perform Gauss elimination on a given matrix and reduce…
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Lagrange Interpolation Polynomial – C PROGRAM
Given a set of data-points , the Lagrange Interpolating Polynomial is a polynomial of degree , such that it passes through all the…
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