Calculating Adsorption Energy with DFT
Today I’m going to show you how to calculate the adsorption energy of a molecule adsorbed on a surface. Adsorption energy is a…
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Trapezoidal Rule for Numerical Integration – Python Code and Tutorial
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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How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]
If you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…
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Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg
Jmol is an open-source Java viewer for chemical structures in 3D. It is a useful tool for computational material scientists, chemists, and biologists to visualize and…
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How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨💻
In this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…
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Numerical Methods for Root Finding – with Python code
Finding the roots of an equation, also known as solving for the zeroes, is a fundamental problem in mathematics. There are many different…
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List of freely available molecular or crystal structure visualization software
When I first got into density functional theory (DFT) calculations (in 2017), the first crystal structure visualizer I used was BURAI (which is…
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What are the approximations in Kohn-Sham DFT?
In Kohn-Sham density functional theory (KS-DFT), the ground state electron density is described using a single mathematical determinant, which leads to a set…
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How to install PySCF on UBUNTU or MacOSX?
PySCF (Python-based Simulations of Chemistry Framework) is a free and open-source computational chemistry software package written in Python. It can be used for…
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A quick introduction to Density Functional Theory
Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry, and materials science to investigate the electronic structure…
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