f-fathurrahman / ImplementingDFT
Draft for my book about implementing density functional theory
☆18Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for ImplementingDFT
- Julia codes to play with Phonons☆22Updated 6 years ago
- SPMS table of pseudopotentials☆19Updated last year
- D3Q + thermal2☆22Updated 3 months ago
- On-the-fly generator of space-group irreducible representations☆44Updated last week
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆13Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated last month
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆49Updated 2 weeks ago
- Hartree-Fock Python☆17Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆21Updated 9 months ago
- Notes on Electronic Structure Theory (CHEM532)☆22Updated 9 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 9 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆19Updated 4 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆13Updated 5 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated last year
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆26Updated last week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆16Updated last month
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆32Updated this week
- n2v: Density-to-potential Inversion Suite☆21Updated 2 years ago
- ☆30Updated 4 years ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆28Updated 5 months ago
- Python modules for electron–phonon models☆29Updated this week
- Mathematica modules for electronic structure calculations☆26Updated last year
- DFT simulation of He atom☆10Updated 3 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆14Updated 2 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆15Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 11 months ago