Collapse of the electron gas to two dimensions in density functional theory

被引:43
作者
Constantin, Lucian A. [1 ,2 ]
Perdew, John P. [1 ,2 ]
Pitarke, J. M. [3 ,4 ,5 ]
机构
[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
[3] CIC nanoGUNE Consolider, E-20009 Donostia San Sebastian, Basque Country, Spain
[4] Univ Basque Country, Mat Kondentsatuaren Fis Saila, E-48080 Bilbao, Basque Country, Spain
[5] Ctr Fis Mat CSIC Univ Basque Country, E-48080 Bilbao, Basque Country, Spain
关键词
D O I
10.1103/PhysRevLett.101.016406
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Local and semilocal density functional approximations for the exchange-correlation energy fail badly in the zero-thickness limit of a quasi-two-dimensional electron gas, where the density variation is rapid almost everywhere. Here we show that a fully nonlocal fifth-rung functional, the inhomogeneous Singwi-Tosi-Land-Sjolander (STLS) approach, which employs both occupied and unoccupied Kohn-Sham orbitals, recovers the true two-dimensional STLS limit and appears to be remarkably accurate for any thickness of the slab (and thus for the dimensional crossover). We also show that this good behavior is only partly due to the use of the full exact exchange energy.
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页数:4
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