## 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…

Read More
Skip to content
# BragitOff.com

## READ-LEARN-BRAG!

# Category: Quantum Chemistry

## Investigating the Properties of ZnS and ZnS Nanoclusters with DFT+ U Method [Research Summary]

## Decoding Binding Energy, Cohesive Energy, and Formation Energy in First Principles Calculations

## Calculating Adsorption Energy with DFT

## How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]

## Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

## How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨💻

## List of freely available molecular or crystal structure visualization software

## What are the approximations in Kohn-Sham DFT?

## How to install PySCF on UBUNTU or MacOSX?

## A quick introduction to Density Functional Theory

Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.

Back in 2019, I published a research article in Physical Review B [1] that delved into the structural and electronic properties of bulk…

Read MoreFirst-principles calculations, also known as ab initio calculations, are indispensable tools in understanding the properties and behavior of materials at the atomic and…

Read MoreToday I’m going to show you how to calculate the adsorption energy of a molecule adsorbed on a surface. Adsorption energy is a…

Read MoreIf you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…

Read MoreJmol 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 MoreIn this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…

Read MoreWhen I first got into density functional theory (DFT) calculations (in 2017), the first crystal structure visualizer I used was BURAI (which is…

Read MoreIn 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 MorePySCF (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 MoreDensity functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry, and materials science to investigate the electronic structure…

Read More