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Published 20 hours ago • verified publisher icon LLNL
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Metadata

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.

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Python script for post-processing electronic structure data for visualization

oseikuffuor1 avatar oseikuffuor1

Develop unit test for Poisson solver

jeanlucf22 avatar jeanlucf22

testing

ROM hyper reduction for density evaluation

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dreamer2368 avatar dreamer2368

Add driver based on external LBFGS implementation

jeanlucf22 avatar jeanlucf22

Ion density sampled evaluation

This PR implements ion density evaluation on sampled grid points, for hyper-reduction of right-hand side of Hartree potential equation. - `Potentials::evalIonDensityOnSamplePts`, `Potentials::initializeRadialDataOnSampledPts` evaluate ion density on specified sampled grid indices....

dreamer2368 avatar dreamer2368

Merge release

siuwuncheung avatar siuwuncheung

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verified publisher icon LLNL

Metadata

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.

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