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Category: Numerical Analysis Programming

Here you may find useful articles and programs on Numerical Analysis.

Trapezoidal Rule for Numerical Integration – Python Code and Tutorial

Numerical Analysis Programming PythonApr 27, 2023Apr 28, 2023 Manas Sharma

In this blog post, I will explain how to use the trapezoidal rule for numerical integration along with Python code and equations. The…

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Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

DFT Numerical Analysis Programming Numerical Analysis Theory Quantum EspressoNov 2, 2018Nov 2, 2018 Manas Sharma

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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Determinant of the Hilbert Matrix – C PROGRAM

C Programs Matrix Operations Miscellaneous Numerical Analysis ProgrammingJun 6, 2018 Manas Sharma

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

C Programs Numerical Analysis ProgrammingJun 6, 2018 Manas Sharma

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

C Programs Numerical Analysis Programming Random NumbersJun 6, 2018Jun 6, 2018 Manas Sharma

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

C Programs Numerical Analysis Programming Random NumbersJun 4, 2018May 4, 2020 Manas Sharma

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

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Acceptance-Rejection Method (Rejection Sampling) for generating distributions- C PROGRAM

C Programs Numerical Analysis Programming Random NumbersJun 3, 2018Jun 6, 2018 Manas Sharma

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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Polynomial Fitting – C PROGRAM

C Programs Numerical Analysis ProgrammingJun 1, 2018Apr 21, 2023 Manas Sharma

Okay, so here I am sharing a code for fitting a polynomial to a given set of data-points using the Least Squares Approximation Method(Wikipedia).…

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Exponential Fitting – C PROGRAM

C Programs Numerical Analysis ProgrammingJun 1, 2018Jun 5, 2018 Manas Sharma

In this post I will be showing you how to write a code that fits the data-points to an exponential function, like: where,…

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curve fitting data exponential

Linear Fitting – C PROGRAM

C Programs Numerical Analysis ProgrammingMay 28, 2018Jun 5, 2018 Manas Sharma

In this post I am sharing a C program that uses the least-squares approximation (also known as Chi square minimization) to find the…

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phys.whiz

phys.whiz
Isosurface of the spin-density of #LK99 calculated Isosurface of the spin-density of #LK99 calculated using TURBOMOLE and visualized using @crysx_3d 

The concentration on Cu and the neighbouring oxygen atoms is in accordance with literature
You don't need fancy software or codes to dive int You don't need fancy software or codes to dive into #LK99 analysis. 
Back in my master's days, I developed @crysx_3d — Android apps for crystal visualization and simulating XRD patterns among other things. 
Explore and enjoy!
#LK99 Pb9P6CuO25 #LK99
Pb9P6CuO25
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