f-fathurrahman / ImplementingDFT
Draft for my book about implementing density functional theory
☆19Updated last month
Alternatives and similar repositories for ImplementingDFT
Users that are interested in ImplementingDFT are comparing it to the libraries listed below
Sorting:
- DFT simulation of He atom☆13Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 5 months ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆16Updated last week
- On-the-fly generator of space-group irreducible representations☆49Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆29Updated 2 months ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 10 months ago
- Material of the seminar "Julia for Materials Modelling"☆29Updated last year
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated this week
- SPMS table of pseudopotentials☆19Updated 2 years ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated last month
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆27Updated last week
- Julia Bindings for Atomic Simulation Environment☆37Updated 4 years ago
- A poor man's density functional theory program☆13Updated 6 months ago
- ☆14Updated 4 months ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆12Updated 3 weeks ago
- ☆31Updated 4 years ago
- Tracking citations of atomistic simulation engines☆20Updated this week
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆35Updated 2 weeks ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 5 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- D3Q + thermal2☆25Updated last month
- Pythonic electronic structure theory.☆17Updated last week
- ☆16Updated 5 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆28Updated 6 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12Updated 6 years ago