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orbital-free-dft

Here are 7 public repositories matching this topic...

abacus-develop

deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

dft openmp mpi cuda molecular-dynamics density-functional-theory ab-initio electronic-structure orbital-free-dft real-time-tddft

Updated Sep 10, 2026
C++

sciai-lab / structures25

STRUCTURES25 - Machine-learning OF-DFT implementation using equivariant graph neural networks (JACS 2025).

machine-learning quantum-chemistry orbital-free-dft equivariant-graph-neural-network

Updated Feb 2, 2026
Python

ChemAI-Lab / ofdft_nflows

Nomalizing flows for orbita-free DFT

computational-chemistry quantum-chemistry python-chemistry normalizing-flows jax orbital-free-dft

Updated Sep 20, 2024
Python

seixas-research / poraque

For electronic structure calculations with neural operators

chemistry physics quantum-chemistry materials-science electronic-structure neural-operator charge-density orbital-free-dft

Updated Sep 10, 2026
Python

sciai-lab / structures25-nuclear-gradients

Analytic nuclear gradients for geometry optimization using STRUCTURES25.

machine-learning density-functional-theory computational-chemistry geometry-optimization orbital-free-dft nuclear-gradients

Updated Aug 26, 2026
Python

mclane2 / Orbital_Free_DFT_Algorithms_Python

Showcasing minimization algorithms for OFDFT

python algorithms optimization minimization density-functional-theory constrained-optimization quantum-chemistry numerical-methods conjugate-gradient quantum-physics functionals euler-lagrange orbital-free-dft

Updated Aug 31, 2025
Jupyter Notebook

JoseRodriguezRomero / ADS_OFDFT_V3_JULIA_SCRIPTS

Julia scripts for fitting and validating the empirical parameters of the third version of ADS OF-DFT.

automatic-differentiation julia-language density-functional-theory computational-chemistry orbital-free-dft

Updated May 9, 2026
Julia

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