## 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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# BragitOff.com

## READ-LEARN-BRAG!

# Category: DFT

## How to install PySCF on UBUNTU or MacOSX?

## A quick introduction to Density Functional Theory

## What is the difference between DFT and Hartree-Fock method?

## CrysX DEMO: DFT based Embedding

## Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO

## Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

## Atomic Form Factor Calculator and Table

## Bulk Modulus calculation using Quantum ESPRESSO

## How to calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]

## How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]

Posts on Density Functional Theory(DFT) and related softwares

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

Read MoreDensity Functional Theory (DFT) and Hartree-Fock (HF) are both methods used in computational quantum chemistry to calculate the electronic structure of atoms and…

Read MoreThis is an online interactive demo of various density functional theory (DFT) based embedding techniques like Frozen Density Embedding and Projection-based Embedding. It…

Read MoreGet a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…

Read MoreSo, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…

Read MoreIf you follow my blog, then you’d probably remember how I tried to write a powder X-Ray diffraction (XRD) pattern simulator quite a…

Read MoreTutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…

Read MoreOne of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…

Read MoreI’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…

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