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Category: DFT

Posts on Density Functional Theory(DFT) and related softwares

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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