Accurate Bulk Properties from Approximate Many-Body Techniques

被引:360
作者
Harl, Judith [1 ]
Kresse, Georg
机构
[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
关键词
EXCHANGE-CORRELATION ENERGY; ELECTRON-GAS; METALLIC SURFACE; DENSITY; SOLIDS; SPIN; CO;
D O I
10.1103/PhysRevLett.103.056401
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
For ab initio electronic structure calculations, the random-phase approximation to the correlation energy is supposed to be a suitable complement to the exact exchange energy. We show that lattice constants, atomization energies of solids, and adsorption energies on metal surfaces evaluated using this approximation are in very good agreement with experiment. Since the method is fairly efficient and handles ionic, metallic, and van der Waals bonded systems equally well, it is a very promising choice to improve upon density functional theory calculations, without resorting to more demanding diffusion Monte Carlo or quantum chemical methods.
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页数:4
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共 42 条
[1]   Functional designed to include surface effects in self-consistent density functional theory [J].
Armiento, R ;
Mattsson, AE .
PHYSICAL REVIEW B, 2005, 72 (08)
[2]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[3]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[4]   THE INFLUENCE OF RETARDATION ON THE LONDON-VANDERWAALS FORCES [J].
CASIMIR, HBG ;
POLDER, D .
PHYSICAL REVIEW, 1948, 73 (04) :360-372
[5]  
Cizek J., 1969, ADV CHEM PHYS, V14, P35, DOI DOI 10.1002/9780470143599.CH2
[6]   Variational energy functionals of the Green function and of the density tested on molecules [J].
Dahlen, NE ;
van Leeuwen, R ;
von Barth, U .
PHYSICAL REVIEW A, 2006, 73 (01)
[7]   Van der Waals density functional for general geometries -: art. no. 246401 [J].
Dion, M ;
Rydberg, H ;
Schröder, E ;
Langreth, DC ;
Lundqvist, BI .
PHYSICAL REVIEW LETTERS, 2004, 92 (24) :246401-1
[8]   Asymptotics of the dispersion interaction: Analytic benchmarks for van der Waals energy functionals [J].
Dobson, JF ;
White, A ;
Rubio, A .
PHYSICAL REVIEW LETTERS, 2006, 96 (07)
[9]   Quantum Monte Carlo simulations of solids [J].
Foulkes, WMC ;
Mitas, L ;
Needs, RJ ;
Rajagopal, G .
REVIEWS OF MODERN PHYSICS, 2001, 73 (01) :33-83
[10]   COUPLED-CLUSTER EXPANSION APPLIED TO ELECTRON-GAS - INCLUSION OF RING AND EXCHANGE EFFECTS [J].
FREEMAN, DL .
PHYSICAL REVIEW B, 1977, 15 (12) :5512-5521