Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

被引:7
|
作者
Baldsiefen, Tim [1 ,2 ]
Cangi, Attila [3 ]
Eich, F. G. [4 ]
Gross, E. K. U. [2 ]
机构
[1] Free Univ Berlin, Inst Theoret Phys, Arnimallee 14, D-14195 Berlin, Germany
[2] Max Planck Inst Microstruct Phys, Weinberg 2, D-06112 Halle, Germany
[3] Sandia Natl Labs, Ctr Comp Res, Albuquerque, NM 87185 USA
[4] Max Planck Inst Struct & Dynam Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany
关键词
HARTREE-FOCK APPROXIMATION; NATURAL SPIN-ORBITALS; CORRELATION ENERGIES; FERROMAGNETISM; SYSTEMS; REPRESENTABILITY; ACCURATE; LIQUID; STATE;
D O I
10.1103/PhysRevA.96.062508
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.
引用
收藏
页数:18
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