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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Author: Manas Sharma
I'm a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to develop Physics related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
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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Hellmann-Feynman Theorem YouTube tutorial
Manas SharmaI’m a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to develop Physics related apps and softwares from…
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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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