Archê implements accelerated SCF in OFMD to generate plasma EOS with linear scaling and GPU speedup, validated on aluminum against Abinit after adding a pseudopotential correction from an average-atom model.
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A parallel two-level stepping method for athermal quasistatic deformation achieves average computational speed-ups of 2.02 to 6.33 times with 4 to 32 threads.
Moreau-Yosida regularization supplies a convex-analysis tool that reformulates density-functional theory, defines Kohn-Sham systems rigorously, and connects to field theories through topology.
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Arch\^e, an orbital-free molecular dynamics code for fast production of equations of state
Archê implements accelerated SCF in OFMD to generate plasma EOS with linear scaling and GPU speedup, validated on aluminum against Abinit after adding a pseudopotential correction from an average-atom model.
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Parallel athermal quasistatic deformation stepping of molecular systems
A parallel two-level stepping method for athermal quasistatic deformation achieves average computational speed-ups of 2.02 to 6.33 times with 4 to 32 threads.
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Perspective on Moreau-Yosida Regularization in Density-Functional Theory
Moreau-Yosida regularization supplies a convex-analysis tool that reformulates density-functional theory, defines Kohn-Sham systems rigorously, and connects to field theories through topology.