CrysX DEMO: DFT based Embedding
This is an online interactive demo of various density functional theory (DFT) based embedding techniques like Frozen Density Embedding and Projection-based Embedding. It…
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Category: DFT
Posts on Density Functional Theory(DFT) and related softwares
Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
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Geometry Optimization Algorithms and implementations using Quantum ESPRESSO
So, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…
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Atomic Form Factor Calculator and Table
If you follow my blog, then you’d probably remember how I tried to write a powder X-Ray diffraction (XRD) pattern simulator quite a…
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Bulk Modulus calculation using Quantum ESPRESSO
Tutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…
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How to calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]
One of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…
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How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]
I’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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TiO2 (Rutile) – DFT Study
Crystal Structure: CIF Source: Meagher E P, Lager G A The Canadian Mineralogist 17 (1979) 77-85 Polyhedral thermal expansion in the TiO2 polymorphs:…
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CdTe (zinc blende) – DFT Study
Crystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 85-237 Second edition. Interscience Publishers, New York, New York Note: ZnS…
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CdSe (Wurtzite) – DFT Study
Crystal Structure: CIF Source: Wyckoff, R. W. G. Second edition. Interscience Publishers, New York, New York Note: wurtzite structure Crystal Structures, 1963, 1,…
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