What are the approximations in Kohn-Sham DFT?
In Kohn-Sham density functional theory (KS-DFT), the ground state electron density is described using a single mathematical determinant, which leads to a set…
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Category: Quantum Chemistry
Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
How to install PySCF on UBUNTU or MacOSX?
PySCF (Python-based Simulations of Chemistry Framework) is a free and open-source computational chemistry software package written in Python. It can be used for…
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A quick introduction to Density Functional Theory
Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry, and materials science to investigate the electronic structure…
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What is the difference between DFT and Hartree-Fock method?
Density Functional Theory (DFT) and Hartree-Fock (HF) are both methods used in computational quantum chemistry to calculate the electronic structure of atoms and…
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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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BIOVIA Conference 2022 Poster – Wavefunction-in-DFT Embedding for Molecular and Periodic Systems
Video Presentation I hope you’re enjoying my poster. If you have any questions regarding my work then you can ping me via any…
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ICQNN 2022 Poster – Density Functional Theory Based Embedding for Molecular and Periodic Systems
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
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]
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
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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