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…
Read More
Author: Manas Sharma
Ph.D. researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in computational material science. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT, and Machine Learning related apps and software from time to time. Can code in most of the popular languages. I like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
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…
Read More
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…
Read More
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…
Read More
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…
Read More
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…
Read More
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…
Read More
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…
Read More
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…
Read More
A poem/song on High Harmonic Generation
High harmonic generation (HHG) is a nonlinear optical process in which high-frequency light is generated by the interaction of a strong laser field…
Read More