Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory

被引:30
作者
Constantin, Lucian A. [1 ]
Terentjevs, Aleksandrs [1 ]
Della Sala, Fabio [1 ,2 ]
Fabiano, Eduardo [1 ,2 ]
机构
[1] UNILE, Ist Italiano Tecnol, Ctr Biomol Nanotechnol, I-73010 Arnesano, Italy
[2] CNR, Ist Nanosci, I-73100 Lecce, Italy
关键词
ZETA-VALENCE QUALITY; BASIS-SETS; APPROXIMATION;
D O I
10.1103/PhysRevB.91.041120
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent nonlocal bound derived by Lewin and Lieb. We show that sLL is equivalent to the original Lieb-Oxford bound in rapidly varying density cases, but it is tighter for slowly varying density systems. To show the utility of the sLL bound we apply it to the construction of simple semilocal and nonlocal exchange and correlation functionals. In both cases improved results, with respect to the use of Lieb-Oxford bound, are obtained, showing the power of the sLL bound.
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页数:6
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共 53 条
[1]  
[Anonymous], 2011, TURBOMOLE V6 3
[2]   Functional designed to include surface effects in self-consistent density functional theory [J].
Armiento, R ;
Mattsson, AE .
PHYSICAL REVIEW B, 2005, 72 (08)
[3]   GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].
CHAKRAVORTY, SJ ;
GWALTNEY, SR ;
DAVIDSON, ER ;
PARPIA, FA ;
FISCHER, CF .
PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670
[4]   Optimized Lieb-Oxford bound for the exchange-correlation energy [J].
Chan, GKL ;
Handy, NC .
PHYSICAL REVIEW A, 1999, 59 (04) :3075-3077
[5]   Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals [J].
Constantin, Lucian A. ;
Fabiano, Eduardo ;
Della Sala, Fabio .
PHYSICAL REVIEW B, 2013, 88 (12)
[6]   Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality [J].
Constantin, Lucian A. ;
Fabiano, E. ;
Della Sala, F. .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (05) :2256-2263
[7]   Spin-dependent gradient correction for more accurate atomization energies of molecules [J].
Constantin, Lucian A. ;
Fabiano, Eduardo ;
Della Sala, Fabio .
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (19)
[8]   Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis [J].
Constantin, Lucian A. ;
Fabiano, E. ;
Della Sala, F. .
PHYSICAL REVIEW B, 2011, 84 (23)
[9]   Correlation energy functional from jellium surface analysis [J].
Constantin, Lucian A. ;
Chiodo, Letizia ;
Fabiano, Eduardo ;
Bodrenko, Igor ;
Della Sala, Fabio .
PHYSICAL REVIEW B, 2011, 84 (04)
[10]   Semiclassical Neutral Atom as a Reference System in Density Functional Theory [J].
Constantin, Lucian A. ;
Fabiano, E. ;
Laricchia, S. ;
Della Sala, F. .
PHYSICAL REVIEW LETTERS, 2011, 106 (18)