Reverse engineering in many-body quantum physics: Correspondence between many-body systems and effective single-particle equations

被引:18
作者
Coe, J. P. [1 ,2 ]
Capelle, K. [3 ,4 ]
D'Amico, I.
机构
[1] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England
[2] Univ York, Dept Math, York YO10 5DD, N Yorkshire, England
[3] Univ Sao Paulo, Inst Fis Sao Carlos, Dept Fis & Informat, BR-13560970 Sao Carlos, SP, Brazil
[4] Free Univ Berlin, D-14195 Berlin, Germany
来源
PHYSICAL REVIEW A | 2009年 / 79卷 / 03期
基金
英国工程与自然科学研究理事会; 巴西圣保罗研究基金会;
关键词
density functional theory; many-body problems; reverse engineering; Schrodinger equation; EXCHANGE-CORRELATION POTENTIALS; DENSITY FUNCTIONALS; ENERGIES;
D O I
10.1103/PhysRevA.79.032504
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The mapping, exact or approximate, of a many-body problem onto an effective single-body problem is one of the most widely used conceptual and computational tools of physics. Here, we propose and investigate the inverse map of effective approximate single-particle equations onto the corresponding many-particle system. This approach allows us to understand which interacting system a given single-particle approximation is actually describing, and how far this is from the original physical many-body system. We illustrate the resulting reverse engineering process by means of the Kohn-Sham equations of density-functional theory. In this application, our procedure sheds light on the nonlocality of the density-potential mapping of density-functional theory, and on the self-interaction error inherent in approximate density functionals.
引用
收藏
页数:5
相关论文
共 21 条
[1]   DENSITY-FUNCTIONAL EXCHANGE-CORRELATION POTENTIALS AND ORBITAL EIGENVALUES FOR LIGHT-ATOMS [J].
ALMBLADH, CO ;
PEDROZA, AC .
PHYSICAL REVIEW A, 1984, 29 (05) :2322-2330
[2]   Exact exchange-correlation treatment of dissociated H2 in density functional theory -: art. no. 133004 [J].
Baerends, EJ .
PHYSICAL REVIEW LETTERS, 2001, 87 (13) :1-133004
[3]   Entanglement and density-functional theory: Testing approximations on Hooke's atom [J].
Coe, J. P. ;
Sudbery, A. ;
D'Amico, I. .
PHYSICAL REVIEW B, 2008, 77 (20)
[4]   Semiclassical origins of density functionals [J].
Elliott, Peter ;
Lee, Donghyung ;
Cangi, Attila ;
Burke, Kieron .
PHYSICAL REVIEW LETTERS, 2008, 100 (25)
[5]   COMPARISON OF EXACT AND APPROXIMATE DENSITY FUNCTIONALS FOR AN EXACTLY SOLUBLE MODEL [J].
FILIPPI, C ;
UMRIGAR, CJ ;
TAUT, M .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02) :1290-1296
[6]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[7]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[8]   Exact time-dependent exchange-correlation potentials for strong-field electron dynamics -: art. no. 143003 [J].
Lein, M ;
Kümmel, S .
PHYSICAL REVIEW LETTERS, 2005, 94 (14)
[9]   DENSITY FUNCTIONALS FOR EXCHANGE AND CORRELATION ENERGIES - EXACT CONDITIONS AND COMPARISON OF APPROXIMATIONS [J].
LEVY, M ;
PERDEW, JP .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 49 (04) :539-548
[10]   EXACT DENSITY-POTENTIAL RELATION FOR THE GROUND-STATE OF THE BE ATOM [J].
MARCH, NH ;
NALEWAJSKI, RF .
PHYSICAL REVIEW A, 1987, 35 (02) :525-528