nmardirossian / PySCF_Tutorial
☆29Updated 6 years ago
Alternatives and similar repositories for PySCF_Tutorial:
Users that are interested in PySCF_Tutorial are comparing it to the libraries listed below
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- a python package for reduced density matrix techniques☆15Updated 4 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 3 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆13Updated 6 months ago
- ☆51Updated this week
- Julia codes to play with Phonons☆24Updated 6 years ago
- ☆21Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated last year
- ☆10Updated last month
- 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)☆22Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆22Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆37Updated 7 months ago
- WEST code☆20Updated 4 months ago
- Hartree-Fock Python☆17Updated 2 years ago
- python workflow for GW-BSE calculation☆26Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆33Updated this week
- ☆31Updated 4 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Mathematica modules for electronic structure calculations☆26Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 8 months ago
- QE-GIPAW for Quantum-Espresso (official repository)☆35Updated this week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12Updated 5 years ago
- A set of useful tools for Quantum ESPRESSO☆31Updated 3 months ago