Describing metal surfaces and nanostructures with orbital-free density functional theory |
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| Authors: | Gregory S Ho Chen Huang Emily A Carter |
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| Affiliation: | aDepartment of Chemistry, Princeton University, Princeton, NJ 08544, USA;bDepartment of Physics, Princeton University, Princeton, NJ 08544, USA;cDepartment of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544-5263, USA |
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| Abstract: | Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion–electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals. |
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| Keywords: | Orbital-free density functional theory Kinetic energy density functionals Local pseudopotentials Main group metals |
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