https://github.com/llnl/mgmol

MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
https://github.com/llnl/mgmol

cpp molecular-dynamics simulation

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MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.

• Host: GitHub
• URL: https://github.com/llnl/mgmol
• Owner: LLNL
• License: other
• Created: 2017-12-16T00:52:13.000Z (almost 7 years ago)
• Default Branch: release
• Last Pushed: 2024-05-22T13:01:02.000Z (6 months ago)
• Last Synced: 2024-05-22T14:27:04.556Z (6 months ago)
• Topics: cpp, molecular-dynamics, simulation
• Language: C++
• Size: 5.48 MB
• Stars: 37
• Watchers: 12
• Forks: 13
• Open Issues: 12
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
MGmol v1.0

==========

Real-space (Finite Difference) First-Principles Molecular Dynamics code

Authors

-------

 * Jean-Luc Fattebert ([email protected])

 * Daniel Osei-Kuffuor ([email protected])

 * Ian S. Dunn ([email protected])

 * Bruno Turcksin ([email protected])

References

----------

J.-L. Fattebert, D. Osei-Kuffuor, E.W. Draeger, T. Ogitsu, W.D. Krauss,

"Modeling Dilute Solutions Using First-Principles Molecular Dynamics: 

Computing more than a Million Atoms with over a Million Cores",

SC16: International Conference for High Performance Computing, Networking,

Storage and Analysis, Salt Lake City, Utah, November 2016, p. 12-22

(Gordon Bell prize finalist)

D. Osei-Kuffuor, J.-L. Fattebert,

"A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular

Dynamics Simulations",

SIAM J. Scientific Computing 36(4) (2014)

Osei-Kuffuor, D. and J.-L. Fattebert,

"Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics

Computations on Large Parallel Computers",

Phys. Rev. Lett. 112, 046401 (2014)

Fattebert, J.-L.,

"Accelerated Block Preconditioned Gradient method for large scale wave

functions calculations in Density Functional Theory",

J. Comp. Phys. 229 (2) p. 441-452 (2010)

Fattebert, J.-L., and F. Gygi,

"Linear scaling first-principles molecular dynamics with plane-waves accuracy",

Phys. Rev. B, 73, (2006), 115124

Fattebert, J.-L., and F. Gygi,

"Linear scaling first-principles molecular dynamics with controlled accuracy",

Comput. Phys. Comm., 162, (2004), pp. 24-36.

Fattebert, J.-L., and J. Bernholc,

"Towards grid-based O(N) density-functional theory methods:

Optimized nonorthogonal orbitals and multigrid acceleration",

Physical Review B 62 (3), (2000), p. 1713

Release

-------

Copyright (c) 2018, Lawrence Livermore National Security, LLC

and UT-Battelle, LLC.

Produced at the Lawrence Livermore National Laboratory and

the Oak Ridge National Laboratory.

All rights reserved.

For release details and restrictions, please read the LICENSE file.

It is also linked here:

- [LICENSE](./LICENSE)

`LLNL-CODE-743438`  `OCEC-17-203`