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physics.plasm-ph2023
Spectral-partitioned Kohn-Sham density functional theory
Babak Sadigh, Daniel Aberg, John Pask
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral dom…
physics.plasm-ph2021★ 26 cited
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana +3
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary p…