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Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

So, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…

This is the third and the final post on my series on writing a Powder XRD pattern (diffractogram) simulator from scratch using C.…

This is the second post in the series of my posts on how to write an XRD Pattern simulator using C. In the…

If you follow my blog, then you’d probably remember how I tried to write a powder X-Ray diffraction (XRD) pattern simulator quite a…

Tutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…

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I have recently written a post that calculates the determinant of a given square matrix using the Gaussian elimination technique. In the last…

Method # 1: Chi-square minimization Fitting a dataset (xi,yi,si) using a curve y=f(x)=a*exp(bx), where values of the parameters a and b are unknown,…

Recently in my Numerical Techniques class I learnt a Monte Carlo technique to calculate the value of Pi . The procedure is really…

One of the fundamental theorems of probability is the Central Limit Theorem. This theorem says that if Sn is the sum of n…