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Category: Quantum Chemistry

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

ICQNN 2022 Poster – Density Functional Theory Based Embedding for Molecular and Periodic Systems

Conferences Quantum Chemistry TURBOMOLESep 7, 2022Oct 13, 2022 Manas Sharma

Interactive DEMO – Perform DFT based embedding in the cloud I hope you’re enjoying my poster. If you have any questions regarding my…

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Psi-K 2022 Poster – DENSITY FUNCTIONAL EMBEDDING SCHEME FOR MOLECULAR AND PERIODIC SYSTEMS USING GAUSSIAN BASIS FUNCTIONS

Conferences Quantum Chemistry TURBOMOLEAug 17, 2022Oct 13, 2022 Manas Sharma

Interactive DEMO – Perform DFT based embedding in the cloud I hope you’re enjoying my poster. If you have any questions regarding my…

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CrysX – CompChem File Converter [WEB APP]

Python Quantum ChemistryAug 11, 2022Aug 23, 2023 Manas Sharma

Chemical File Format Converter The following is the Web Application built using Python, Open Babel, Py3Dmol and Streamlit that allows inter-conversion between various…

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WATOC-2020 (2022) Poster – DENSITY FUNCTIONAL EMBEDDING SCHEME FOR MOLECULES AND PERIODIC SYSTEMS

Conferences Quantum Chemistry TURBOMOLEJun 27, 2022Oct 13, 2022 Manas Sharma

Hi! It’s me, Manas Sharma. Unfortunately, I couldn’t be there in person as I didn’t get the VISA on time 🙁 Anyway, I…

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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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Latest Articles

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  • 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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