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Feb 24, 2020 - Roff
hartree-fock
Here are 82 public repositories matching this topic...
Generation of all possible electron-electron interaction Green's function corrections, and reduction into irreducible Feynman diagrams
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Oct 10, 2022 - Python
Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
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Jan 5, 2023 - Python
Small Fortran-based Hartree-Fock code as provided in Appendix B in the book Modern Electronic Structure by Szabo and Ostlund
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Sep 29, 2024 - Fortran
Azobenzene-Cis-Trans-Transformation Molecular Simulation using LAMMPS with N.C State's Hyper Computing Cluster
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Feb 17, 2020 - DIGITAL Command Language
Fast and simple way to electronic structure methods.
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Oct 4, 2024 - C++
Python module of Hartree-Fock and configuration interaction with visualization
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Nov 1, 2019 - Python
Generation of all possible electron-phonon interaction Green's function corrections, and reduction into irreducible Feynman diagrams
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Feb 10, 2023 - Python
Calculates absorption spectrum PTB7 molecule using single configuration interaction
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Apr 26, 2017 - Fortran
Code designed for running an HF routine on the Lipkin model at both zero and finite temperature. The code can calculate thermal observables as well as the level density.
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Jun 28, 2024 - Python
The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.
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Feb 16, 2024 - Fortran
Siam Quantum: a compact open-source quantum simulation program
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Sep 11, 2023 - C
Python adaptation of the FORTRAN program included in the book "Modern Quantum Chemistry"
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Dec 22, 2023 - Python
Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas
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Jun 16, 2021 - Fortran
An example python program solving Hartree-Fock equation
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Jun 4, 2024 - Python
Hartree Fock corrections to nearly free electron Bloch bands
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Dec 10, 2017 - C++
Hartree fock method implementation
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Apr 30, 2022 - C++
A Hartree-Fock calculation demo for quantum chemistry
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Dec 29, 2020 - Julia
Simple code for quantum chemistry
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Jun 10, 2023 - Python
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