lanl / qmd-progressLinks
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
☆26Updated last week
Alternatives and similar repositories for qmd-progress
Users that are interested in qmd-progress are comparing it to the libraries listed below
Sorting:
- Library for Green’s function based electronic structure theory calculations☆28Updated last week
- A modular electronic structure theory code☆21Updated 7 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Open Source Exascale Quantum Chemistry Software☆28Updated 2 weeks ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 3 months ago
- Electronegativity equilibration model for atomic partial charges☆21Updated last week
- gammcor code☆11Updated last month
- Developer repository for the LATTE code☆46Updated last month
- GMTKN test sets in python☆11Updated 3 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆51Updated 2 weeks ago
- Massively parallel software for quantum chemistry calculations☆18Updated 3 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- optking: A molecular geometry optimization program☆25Updated 2 months ago
- MultiResolution Chemistry☆36Updated last week
- Modular computation tool chain library☆19Updated last week
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated 2 months ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆21Updated last year
- A poor man's density functional theory program☆14Updated this week
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- Dyson equation solvers for Green's function methods☆10Updated 2 weeks ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Updated 2 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Updated 4 months ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆15Updated this week
- Geometrical Counter-Poise Correction☆13Updated 11 months ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago