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Category: DFT

Posts on Density Functional Theory(DFT) and related softwares

Installing Quantum Espresso on Windows – TUTORIAL

Quantum EspressoSep 17, 2017Apr 16, 2020 Manas Sharma

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…

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Important Notes on Quantum Espresso

Quantum EspressoJul 11, 2017 Manas Sharma

The following are some of the Frequently asked questions about Quantum Espresso. These are also based on my own personal experiences and doubts.…

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BURAI 1.2 – a GUI for Quantum Espresso – [TUTORIAL]

Quantum EspressoJun 15, 2017Jun 16, 2017 Manas Sharma

Recently I have been using Quantum Espresso, which is an excellent piece of software for running, electronic structure calculations. It is based on density-functional…

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Downloading, Installing and an Introduction to QUANTUM ESPRESSO

Coding Quantum EspressoJun 14, 2017Sep 16, 2017 Manas Sharma

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…

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Installing XCRYSDEN on UBUNTU(Linux) – Tutorial

Coding Quantum EspressoJun 10, 2017Jun 10, 2017 Manas Sharma

XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures…

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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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