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 MorePhysics Concepts, Physics Questions, Numericals and discussions
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read MoreSo, 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 MoreThis is the third and the final post on my series on writing a Powder XRD pattern (diffractogram) simulator from scratch using C.…
Read MoreThis is the second post in the series of my posts on how to write an XRD Pattern simulator using C. In the…
Read MoreIf 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 MoreTutorial 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 MoreManas SharmaPhD researcher at Friedrich-Schiller University Jena, Germany. I’m a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to…
Read MoreI have recently written a post that calculates the determinant of a given square matrix using the Gaussian elimination technique. In the last…
Read MoreMethod # 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 MoreRecently 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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