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Category: Quantum Chemistry

Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.

Basis Set Converter Web Application

Python Quantum ChemistryApr 18, 2022Aug 23, 2023 Manas Sharma

The following is the Web Application built using Python, BSE and Streamlit that allows inter-conversion between various basis set formats used by different…

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basis set quantum chemistry inter conversion turbomole crystal

Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO

DFT Quantum EspressoMar 31, 2019Jun 19, 2019 Manas Sharma

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

DFT Numerical Analysis Programming Numerical Analysis Theory Quantum EspressoNov 2, 2018Nov 2, 2018 Manas Sharma

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

DFT Miscellaneous Nanoscience and NanotechnologyOct 19, 2018Oct 26, 2018 Manas Sharma

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

DFT Quantum EspressoOct 16, 2018Oct 16, 2018 Manas Sharma

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]

DFT Quantum EspressoFeb 10, 2018 Manas Sharma

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]

Quantum EspressoFeb 10, 2018Feb 10, 2018 Manas Sharma

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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ZnS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…

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ZnS (cubic) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: American Mineralogist 46 (1961) 1399-1411 Unit-cell edges of natural and synthetic sphalerites Locality: synthetic _database_code_amcsd 0000110 http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif Simulated Powder…

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Dysprosium (Dy-HCP) – DFT Study

DFT Simulations DatabaseDec 24, 2017 Manas Sharma

Crystal Structure: CIF Source: Spedding F H, Daane A H, Herrmann K W Acta Crystallographica 9 (1956) 559-563 The crystal structures and lattice…

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