A matlab implementation of density functional theory, for demonstrative purpose
☆21Sep 23, 2017Updated 8 years ago
Alternatives and similar repositories for DFTfun_A_density_functional_theory_solver
Users that are interested in DFTfun_A_density_functional_theory_solver are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Electronic structure calculations using Julia☆14Dec 7, 2021Updated 4 years ago
- 1D density functional theory code in Python☆140Jun 30, 2023Updated 2 years ago
- A poor man's density functional theory program☆14Feb 1, 2026Updated 2 months ago
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- ☆10Jun 9, 2017Updated 8 years ago
- User interface to perform quantum transport calculations with non equilibrium Green's functions☆14Aug 14, 2018Updated 7 years ago
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12May 13, 2019Updated 6 years ago
- A code to simulate linearized phonon transport☆15May 7, 2017Updated 8 years ago
- many-body perturbation theory without empty states☆12Jul 6, 2018Updated 7 years ago
- ☆14Jan 14, 2020Updated 6 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 7 years ago
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27Mar 23, 2026Updated 2 weeks ago
- SpinW Matlab library for spin wave calculation☆31Aug 16, 2024Updated last year
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Feb 23, 2018Updated 8 years ago
- Dual Adaptive Sampling for Machine Learning Interatomic potential.☆10Dec 3, 2021Updated 4 years ago
- A 100-line Matlab code for phonon transport in 1D atomic chain using the NEGF method☆14Nov 5, 2018Updated 7 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆147Updated this week
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated 3 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆32Dec 25, 2021Updated 4 years ago
- JDFTx: software for joint density functional theory☆101Mar 30, 2026Updated last 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，…☆66Aug 27, 2021Updated 4 years ago
- Numerical model of a laser amplifier for pulse trains, accounting for amplified spontaneous emission and finite lower state lifetime☆11Mar 11, 2016Updated 10 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- A free and fast perovskite solar cell simulator with coupled ion vacancy and charge carrier dynamics in one dimension. Read the Wiki to f…☆47Aug 10, 2023Updated 2 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆29Dec 10, 2024Updated last year
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Dec 29, 2025Updated 3 months ago
- Latex for kindle and pdf☆11Feb 17, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13Nov 24, 2025Updated 4 months ago
- Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT☆39Jul 29, 2024Updated last year
- quangtrungtruong / covariance-matrix-estimation-and-knn-classifier-for-facial-expression-recognitionCode for extended LBP operators and geometric-based feature descriptors in ACIIDS2016☆10Dec 12, 2017Updated 8 years ago
- Plane wave density functional theory using Julia programming language☆122Mar 30, 2026Updated last week
- In Japanese. Juliaで学ぶタイトバインディング模型とトポロジカル物質☆15Mar 21, 2022Updated 4 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago