xiangrufan / DFTfun_A_density_functional_theory_solverLinks
A matlab implementation of density functional theory, for demonstrative purpose
☆21Updated 7 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
Sorting:
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆22Updated 4 years ago
- A CUDA-implementation of linear-scaling quantum transport methods☆27Updated last year
- Real-time TDDFT for Quantum-Espresso☆24Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Julia codes to play with Phonons☆24Updated 6 years ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆43Updated 6 months ago
- Construct phonon tight-binding model and calculate its topological properties☆26Updated 5 years ago
- Tutorial for Wannier2022☆14Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12Updated 6 years ago
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Updated 5 years ago
- 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，…☆61Updated 3 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- Tutorials for Quantum Espresso☆19Updated 2 years ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆16Updated 6 years ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 6 years ago
- DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages☆57Updated 3 years ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆25Updated last year
- A framework to treat strongly correlated materials using beyond-DFT methods☆24Updated 4 years ago
- ☆31Updated 5 years ago
- Python modules for electron–phonon models☆33Updated 2 weeks ago
- Scientific Python package for solving Slater Koster tight-binding topological hamiltonian☆52Updated last year
- Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB mo…☆31Updated 3 years ago
- A tool for creating and manipulating tight-binding models.☆39Updated 3 months ago
- D3Q + thermal2☆26Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Exchange parameters of Heisenberg model calculation via Green's function approach☆34Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆23Updated 4 years ago