ZnO (Hexagonal) – DFT Study
Crystal Structure: CIF Source: Kihara K, Donnay G The Canadian Mineralogist 23 (1985) 647-654 Anharmonic thermal vibrations in ZnO Model: 2-c, at T…
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Category: DFT
Posts on Density Functional Theory(DFT) and related softwares
TiO2 (Anatase) – DFT Study
Crystal Structure: CIF Source: Acta Crystallographica B47 (1991) 462-468 Structural and thermal parameters for rutile and anatase Locality: synthetic _database_code_amcsd 0019093 http://rruff.geo.arizona.edu/AMS/CIF_text_files/11272_cif.txt Simulated…
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Silicon – DFT Study
The following is a DFT based study of Silicon (Diamond FCC) crystal using the package Quantum Espresso. Crystal Structure: CIF Source: Wyckoff R…
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Installing Quantum Espresso on Windows – TUTORIAL
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
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]
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
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
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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