Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors
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- Ilgyou Shin
- Princeton University 1 Department of Chemistry, , Princeton, New Jersey 08544-1009, USA
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- Emily A. Carter
- Princeton University 2 Department of Mechanical and Aerospace Engineering, Program in Applied and Computational Mathematics, and Andlinger Center for Energy and the Environment, , Princeton, New Jersey 08544-5263, USA
書誌事項
- 公開日
- 2014-04-16
- DOI
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- 10.1063/1.4869867
- 公開者
- AIP Publishing
この論文をさがす
説明
<jats:p>We propose a new form of orbital-free (OF) kinetic energy density functional (KEDF) for semiconductors that is based on the Wang-Govind-Carter (WGC99) nonlocal KEDF. We enhance within the latter the semi-local von Weizsäcker KEDF term, which is exact for a single orbital. The enhancement factor we introduce is related to the extent to which the electron density is localized. The accuracy of the new KEDF is benchmarked against Kohn-Sham density functional theory (KSDFT) by comparing predicted energy differences between phases, equilibrium volumes, and bulk moduli for various semiconductors, along with metal-insulator phase transition pressures. We also compare point defect and (100) surface energies in silicon for a broad test of its applicability. This new KEDF accurately reproduces the exact non-interacting kinetic energy of KSDFT with only one additional adjustable parameter beyond the three parameters in the WGC99 KEDF; it exhibits good transferability between semiconducting to metallic silicon phases and between various III-V semiconductors without parameter adjustment. Overall, this KEDF is more accurate than previously proposed OF KEDFs (e.g., the Huang-Carter (HC) KEDF) for semiconductors, while the computational efficiency remains at the level of the WGC99 KEDF (several hundred times faster than the HC KEDF). This accurate, fast, and transferable new KEDF holds considerable promise for large-scale OFDFT simulations of metallic through semiconducting materials.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 140 (18), 18A531-, 2014-04-16
AIP Publishing
