MathWorks-Teaching-Resources / Density-Functional-Theory
Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes
☆13Updated 8 months ago
Alternatives and similar repositories for Density-Functional-Theory:
Users that are interested in Density-Functional-Theory are comparing it to the libraries listed below
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 4 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆22Updated last year
- ☆16Updated 3 years ago
- python workflow for GW-BSE calculation☆27Updated last year
- ☆29Updated 7 years ago
- high dimensional neural network potential☆23Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated last year
- Corrections for formation energy and eigenvalues for charged defect simulations☆13Updated 2 years ago
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12Updated 5 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆20Updated 4 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆18Updated 6 years ago
- ☆20Updated last year
- DFT simulation of He atom☆13Updated 3 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 5 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated last week
- a python package for reduced density matrix techniques☆15Updated 4 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- Tutorials for Quantum Espresso☆19Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated last month
- ☆25Updated 3 months ago
- WanTiBEXOS code repository☆12Updated 7 months ago
- Interfacial Phonon code☆26Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Pythonic electronic structure theory.☆16Updated last week