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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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.