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…
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Category: Compu geek
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X-Ray Diffraction (XRD) Pattern Simulator [C Program] Ver. 2 [Tutorial]
This is the third and the final post on my series on writing a Powder XRD pattern (diffractogram) simulator from scratch using C.…
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Structure Factor Calculator [C PROGRAM]
This is the second post in the series of my posts on how to write an XRD Pattern simulator using C. In the…
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Atomic Form Factor Calculator and Table
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…
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Bulk Modulus calculation using Quantum ESPRESSO
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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Determinant of the Hilbert Matrix – C PROGRAM
I have recently written a post that calculates the determinant of a given square matrix using the Gaussian elimination technique. In the last…
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Chi Square Minimization using initial guesses – C PROGRAM
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,…
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Calculating Value of Pi using Monte Carlo Technique – C PROGRAM
Recently in my Numerical Techniques class I learnt a Monte Carlo technique to calculate the value of Pi . The procedure is really…
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Central Limit Theorem Demonstration – C PROGRAM
One of the fundamental theorems of probability is the Central Limit Theorem. This theorem says that if Sn is the sum of n…
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Acceptance-Rejection Method (Rejection Sampling) for generating distributions- C PROGRAM
Acceptance-Rejection method can be used to produce random numbers following a certain probability density function. This is done by generating random numbers following…
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