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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Month: December 2022
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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What is the difference between DFT and Hartree-Fock method?
Density Functional Theory (DFT) and Hartree-Fock (HF) are both methods used in computational quantum chemistry to calculate the electronic structure of atoms and…
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