A Computational Chemistry Alphabet for Curious Young Minds
Learning begins long before formal lessons start. Shapes, colors and gentle patterns spark interest even in the smallest learners. This playful computational chemistry…
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Category: DFT
Posts on Density Functional Theory(DFT) and related softwares
How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats
In this blog post, I’m going to show you how to cite VASP in your scientific research articles. Recently, I was working with…
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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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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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