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Category: Quantum Chemistry

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

What are the approximations in Kohn-Sham DFT?

DFT Quantum ChemistryDec 3, 2022Jan 17, 2023 Manas Sharma

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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How to install PySCF on UBUNTU or MacOSX?

DFT PySCF Quantum ChemistryDec 2, 2022Jan 17, 2023 Manas Sharma

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

DFT Quantum ChemistryDec 2, 2022Mar 16, 2023 Manas Sharma

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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introduction

What is the difference between DFT and Hartree-Fock method?

DFT Quantum ChemistryDec 2, 2022Dec 3, 2022 Manas Sharma

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

DFT PySCF Quantum ChemistryNov 30, 2022Oct 31, 2023 Manas Sharma

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

Conferences Quantum Chemistry TURBOMOLESep 30, 2022Oct 13, 2022 Manas Sharma

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

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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