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Search results for dft density functional theory

density-functional-theory x

20 search results found

Deeph Pack ⭐ 161

Deep neural networks for density functional theory Hamiltonian.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Nabladft ⭐ 117

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Espresso ⭐ 77

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Abacus Develop ⭐ 72

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

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Cube Toolz ⭐ 24

Python tool to manipulate Gaussian cube files

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Dftquantumdot ⭐ 19

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

Density Functional Theory in real space, for atoms, LDA and LSDA

Extended DeepH (xDeepH) method for magnetic materials.

Open source graphical interface to various DFT/Quantum chemistry codes

Pseudopotential Studio

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

A library for 1-dimensional density functional theory (DFT) calculations and analysis.

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

1-20 of 20 search results

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