Exchange-Correlation Functionals [Explained for Beginners]
The Kohn-Sham approach in density functional theory (DFT) is a true game-changer in tackling the intricate many-body problems of quantum mechanics. By introducing…
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Category: DFT
Posts on Density Functional Theory(DFT) and related softwares
Automate Downloading 3D Molecular Structures and Properties from PubChem with Python
Have you ever needed to quickly get the 3D structures and properties of a bunch of molecules for a research project or dataset?…
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LK99 Structure files in CIF, POSCAR and other formats
The discovery of room-temperature superconductivity at ambient pressure in Cu-substituted apatite (‘LK99’) has sent shockwaves through the scientific community. Social media platforms are…
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How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]
In this blog post, I will show you guys how to calculate the kinetic energy density at the grid points and therefore the…
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RT-TDDFT Implementation with Gaussian Orbitals [Research Summary]
Introduction Real-time time-dependent density functional theory (RT-TDDFT) [1] is a powerful tool for investigating time-dependent responses and electronic dynamics of molecules and materials.…
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Investigating the Properties of ZnS and ZnS Nanoclusters with DFT+ U Method [Research Summary]
Back in 2019, I published a research article in Physical Review B [1] that delved into the structural and electronic properties of bulk…
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Decoding Binding Energy, Cohesive Energy, and Formation Energy in First Principles Calculations
First-principles calculations, also known as ab initio calculations, are indispensable tools in understanding the properties and behavior of materials at the atomic and…
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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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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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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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