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RIPER Tools for TURBOMOLE

4 Sep

LK99 Structure files in CIF, POSCAR and other formats

13 Aug

How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]

17 Jul

How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]

14 Jul

Calculating Adsorption Energy with DFT

DFTJun 4, 2023Jun 4, 2023 Manas Sharma

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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Trapezoidal Rule for Numerical Integration – Python Code and Tutorial

Numerical Analysis Programming PythonApr 27, 2023Apr 28, 2023 Manas Sharma

In this blog post, I will explain how to use the trapezoidal rule for numerical integration along with Python code and equations. The…

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

DFT Quantum ChemistryMar 13, 2023Mar 13, 2023 Manas Sharma

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

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Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

Quantum ChemistryMar 5, 2023Apr 7, 2023 Manas Sharma

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…

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

PySCFMar 4, 2023Mar 5, 2023 Manas Sharma

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

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Numerical Methods for Root Finding – with Python code

Coding Numerical Analysis TheoryJan 19, 2023Feb 8, 2023 Manas Sharma

Finding the roots of an equation, also known as solving for the zeroes, is a fundamental problem in mathematics. There are many different…

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numerical methods for root finding thumbnail for youtube and blog post

List of freely available molecular or crystal structure visualization software

DFT Quantum ChemistryDec 9, 2022May 12, 2023 Manas Sharma

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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What are the approximations in Kohn-Sham DFT?

DFT Quantum ChemistryDec 3, 2022Jan 17, 2023 Manas Sharma

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?

DFT PySCF Quantum ChemistryDec 2, 2022Jan 17, 2023 Manas Sharma

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

DFT Quantum ChemistryDec 2, 2022Mar 16, 2023 Manas Sharma

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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introduction

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Latest Articles

  • RIPER Tools for TURBOMOLE
    Sep 4, 2023
  • LK99 Structure files in CIF, POSCAR and other formats
    Aug 13, 2023
  • How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]
    Jul 17, 2023
  • How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]
    Jul 14, 2023
  • How to parse (read) .XYZ atomic coordinates file using Python? [TUTORIAL]
    Jul 4, 2023
  • Poster ICQC 2023 – Efficient Simulation of High Harmonic Generation Using Gaussian Basis Functions
    Jun 21, 2023

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phys.whiz

phys.whiz
Isosurface of the spin-density of #LK99 calculated Isosurface of the spin-density of #LK99 calculated using TURBOMOLE and visualized using @crysx_3d 

The concentration on Cu and the neighbouring oxygen atoms is in accordance with literature
You don't need fancy software or codes to dive int You don't need fancy software or codes to dive into #LK99 analysis. 
Back in my master's days, I developed @crysx_3d — Android apps for crystal visualization and simulating XRD patterns among other things. 
Explore and enjoy!
#LK99 Pb9P6CuO25 #LK99
Pb9P6CuO25
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