1D density functional theory code in Python
☆141Jun 30, 2023Updated 3 years ago
Alternatives and similar repositories for python_1d_dft
Users that are interested in python_1d_dft are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A minimalistic atomic Density Functional Theory (DFT) code☆149Apr 15, 2026Updated 3 months ago
- A matlab implementation of density functional theory, for demonstrative purpose☆21Sep 23, 2017Updated 8 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 4 months ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago
- A mathematical look on density-functional theory and DFTK☆35Jul 28, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Electronic structure code for molecules and clusters☆37May 9, 2026Updated 3 months ago
- plane wave basis set density functional thoery code☆18Mar 29, 2026Updated 4 months ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated last month
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 2 months ago
- Plane wave density functional theory using Julia programming language☆122Aug 3, 2026Updated last week
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆21Mar 29, 2019Updated 7 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Implementation of a machine learned density functional☆38Jun 17, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tutorials for Quantum Espresso☆30Aug 18, 2022Updated 3 years ago
- Python library to compute different properties of tight binding models☆34Aug 31, 2021Updated 4 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Aug 23, 2023Updated 2 years ago
- ☆26Jul 15, 2026Updated 3 weeks ago
- Visualize interactively phonon dispersions and their eigenvectors☆15Feb 7, 2025Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years ago
- Modelling simple atoms and 87Rb in cavity-QED.☆13Sep 19, 2022Updated 3 years ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆226Aug 3, 2026Updated last week
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆85Jan 2, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated 7 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 4 years ago
- Visualise lattice vibrations☆112Apr 4, 2026Updated 4 months ago
- This is a GPU optimized version of ShengBTE.☆20Oct 3, 2024Updated last year
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆38Dec 26, 2021Updated 4 years ago
- A Python library for electronic structure pre/post-processing☆218Jan 29, 2026Updated 6 months ago
- JDFTx: software for joint density functional theory☆105Updated this week
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆86Aug 3, 2025Updated last year
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆22Jul 25, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Aug 3, 2026Updated last week
- Combining Psi4 and Numpy for education and development.☆397Jan 8, 2024Updated 2 years ago
- XMU Chenglab Wiki☆109Jun 3, 2026Updated 2 months ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- Hamiltonian generator and several algorithms, including TBA, ED, CPT/VCA and DMRG, etc.☆41Mar 23, 2023Updated 3 years ago
- Crsytal simulation tools☆10Updated this week
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆67Aug 27, 2021Updated 4 years ago