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Showing 1 to 3 of 3 for “"energy density method"”.
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Energy density method and its applications to defect energies
We propose a method to study various defects using an energy density formulation in density functional theory. Unlike traditional total energy methods that find a single energy as the difference between two calculations, this approach can provide the formation energies for more than one point …
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Dislocation core energies and magnetic exchange interactions from first-principles energy density method
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2026-12-01
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Heat dissipation from carbon nano-electronics
… SiO2 (a-SiO2) substrate. First, the theoretical methodologies and concepts used in our simulations are presented. In particular, two concepts are described in detail as they are necessary for the understanding of the subsequent chapters. The first is the linear response Green-Kubo (GK) theory of …