Fast and simple way to electronic structure methods.
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Updated
May 23, 2024 - C++
Fast and simple way to electronic structure methods.
An example python program solving Hartree-Fock equation
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
QUICK: A GPU-enabled ab intio quantum chemistry software package
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
NWChem: Open Source High-Performance Computational Chemistry
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
NWChem: Open Source High-Performance Computational Chemistry
General Relativistic Atomic Structure Package
QuAcK: a software for emerging quantum electronic structure methods
Restricted Hartree Fock in rust
Introduction to Quantum Mechanics for Chemists
Fermi quantum chemistry program
A lightweight ab initio molecular dynamics simulation program
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
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.
HF SCF programme written in Rust (for educational purpose)
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