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A Computational Chemistry Alphabet for Curious Young Minds

21 Nov

How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats

11 Dec

Exchange-Correlation Functionals [Explained for Beginners]

1 May

Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]

29 Apr

Random Walk (1d) – C PROGRAM

C Programs Numerical Analysis Programming Random NumbersFeb 28, 2018Jun 6, 2018 Manas Sharma

In the last post I wrote about how to simulate a coin toss/flip using random numbers generated within the range: . We can…

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Coin Toss – C PROGRAM

C Programs Numerical Analysis Programming Random NumbersFeb 24, 2018Jun 6, 2018 Manas Sharma

In the last few posts I have been talking a lot about generating random numbers using C programming. We performed some basic checks…

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Random Number b/w 0 and 1 – C PROGRAM

C Programs Numerical Analysis Programming Random NumbersFeb 24, 2018Jun 6, 2018 Manas Sharma

In the last few posts I have been talking about random number generation using simple algorithms, and then testing if the numbers are…

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programming coding blue hands digital keyboard fingers

Post-processing and Statistical Checks for Random Numbers – C PROGRAM

C Programs Numerical Analysis Programming Random NumbersFeb 24, 2018Jun 6, 2018 Manas Sharma

In the last post I wrote about random numbers and how to generate them. Now even though, the random number sequence generated from…

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Random Number Generator – C PROGRAM

C Programs Numerical Analysis Programming Random NumbersFeb 24, 2018Jun 6, 2018 Manas Sharma

Wikipedia defines random numbers as a sequence of numbers or symbols that cannot be reasonably predicted better than by a random chance In…

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Cubic Spline (Piecewise Interpolation) – C PROGRAM

C Programs Numerical Analysis ProgrammingFeb 18, 2018Feb 28, 2018 Manas Sharma

Lagrange or Newton polynomial interpolations are useful interpolation techniques to have in your sleeves, but they don’t always give the best or desired…

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How to calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]

DFT Quantum EspressoFeb 10, 2018 Manas Sharma

One of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…

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How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]

Quantum EspressoFeb 10, 2018Feb 10, 2018 Manas Sharma

I’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…

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Linear Spline – Piecewise Interpolation [C PROGRAM]

C Programs Numerical Analysis ProgrammingFeb 9, 2018Feb 28, 2018 Manas Sharma

Lagrange or Newton polynomial interpolations are useful interpolation techniques to have in your sleeves, but they don’t always give the best or desired…

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Gauss Elimination – EXERCISES [C Programming]

C Programs Matrix Operations Numerical Analysis ProgrammingFeb 5, 2018Feb 28, 2018 Manas Sharma

In this post we will be doing a few problems on Gauss-Elimination. These problems/exercises were given in my Numerical Analysis class. These will…

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Latest Articles

  • A Computational Chemistry Alphabet for Curious Young Minds
    Nov 21, 2025
  • How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats
    Dec 11, 2024
  • Exchange-Correlation Functionals [Explained for Beginners]
    May 1, 2024
  • Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]
    Apr 29, 2024
  • What is Electron Correlation? [EXPLAINED]
    Dec 4, 2023
  • Automate Bulk Downloading of Molecular Properties and 3D Structures from ChemSpider with Python and Chemspipy
    Nov 16, 2023

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