Non-linear Curve Fitting using Python
In this post, I show a sample code along with a YouTube tutorial that can be used to fit a set of data-points…
Read More
Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read More
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…
Read More
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.…
Read More
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…
Read More
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…
Read More
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…
Read More
Hellmann-Feynman Theorem YouTube tutorial
[wpedon id=”7041″ align=”center”]
Read More
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…
Read More
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,…
Read More