lanl / qmd-progressLinks
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
☆25Updated 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:
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated last year
- Library for Green’s function based electronic structure theory calculations☆25Updated last month
- Developer repository for the LATTE code☆45Updated 3 months ago
- MultiResolution Chemistry☆33Updated 2 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- Computational Chemistry☆19Updated 5 years ago
- A modular electronic structure theory code☆21Updated 6 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last month
- This is a mirror. Please check our main website on gitlab.☆29Updated 2 months ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆29Updated last year
- Curatable database for experimental and theoretical data on solid materials.☆13Updated 5 months ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 2 years ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- Library version of S. Grimmes DFTD3 code.☆11Updated 3 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Electronegativity equilibration model for atomic partial charges☆19Updated 2 months ago
- Finite element methods for electronic structure calculations on small systems☆39Updated 3 weeks ago
- A poor man's density functional theory program☆13Updated 8 months ago
- gammcor code☆11Updated 5 months ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 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
- Modular computation tool chain library☆19Updated last month
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆21Updated last year
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆23Updated 3 years ago
- QE-GIPAW for Quantum-Espresso (official repository)☆35Updated last month
- Open Source Exascale Computational Chemistry Software☆25Updated last week
- Benchmark data for density-functional theory method development.☆15Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated 2 months ago
- Wave-function analysis tool library☆27Updated 9 months ago