lanl / qmd-progressLinks
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
☆27Updated this week
Alternatives and similar repositories for qmd-progress
Users that are interested in qmd-progress are comparing it to the libraries listed below
Sorting:
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- Library for Green’s function based electronic structure theory calculations☆28Updated 2 months ago
- MultiResolution Chemistry☆39Updated last week
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 5 months ago
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- Open Source Exascale Quantum Chemistry Software☆30Updated 2 months ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- A poor man's density functional theory program☆14Updated last month
- Modular computation tool chain library☆20Updated last month
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Developer repository for the LATTE code☆46Updated 3 months ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- GMTKN test sets in python☆11Updated 4 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Updated 5 years ago
- Electronegativity equilibration model for atomic partial charges☆21Updated 2 months ago
- A modular electronic structure theory code☆21Updated 7 years ago
- Massively parallel software for quantum chemistry calculations☆18Updated 3 years ago
- Geometrical Counter-Poise Correction☆13Updated last year
- Computational Chemistry☆19Updated 6 years ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆22Updated last year
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- Finite element methods for electronic structure calculations on small systems☆41Updated 2 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- gammcor code☆11Updated 3 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated this week
- Wave-function analysis tool library☆28Updated last year
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated 4 months ago
- Program for Molecular Fock Dirac calculations☆12Updated 5 years ago
- Dyson equation solvers for Green's function methods☆11Updated last month