scholarly journals Position-dependent exact-exchange energy for slabs and semi-infinite jellium

2009 ◽  
Vol 80 (23) ◽  
Author(s):  
C. M. Horowitz ◽  
L. A. Constantin ◽  
C. R. Proetto ◽  
J. M. Pitarke
Keyword(s):  
Exchange Energy ◽  
Exact Exchange

scholarly journals Exact-exchange energy density in the gauge of a semilocal density-functional approximation

2008 ◽  
Vol 77 (1) ◽  
Author(s):  
Jianmin Tao ◽  
Viktor N. Staroverov ◽  
Gustavo E. Scuseria ◽  
John P. Perdew
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Exchange Energy ◽  
Functional Approximation ◽  
Exact Exchange

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

2018 ◽  
Vol 117 (9-12) ◽  
pp. 1226-1241 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Giovanni Scalmani ◽  
Michael J. Frisch
Keyword(s):  
Energy Density ◽  
Upper Bound ◽  
Exchange Energy ◽  
Density Functionals ◽  
Exact Exchange

scholarly journals Quasi-dimensional models applied to kinetic and exchange energy density functionals

2021 ◽  
Vol 94 (7) ◽  
Author(s):  
Vittoria Urso ◽  
Lucian A. Constantin
Keyword(s):  
Quantum Well ◽  
Density Functional ◽  
Local Density ◽  
Three Dimensional ◽  
Energy Functional ◽  
Exchange Energy ◽  
Two Dimensional ◽  
Generalized Gradient ◽  
Quantum Well Width ◽  
Exact Exchange

AbstractWe investigate the behavior of three-dimensional 3D exchange energy functional of density-functional theory in anisotropic systems with two-dimensional 2D character and 1D character. The local density approximation (LDA), the generalized gradient approximation (GGA), and the meta-GGA behave as functions of quantum well width. We use the infinite-barrier model (IBM) for the quantum well. In the first section, we describe the problem of three-dimensional exchange functional, in the second section we introduce the quasi-2D IBM system, in the third section we introduce the quasi-1D IBM system. Using that an exact-exchange functional provides the correct approach to the true two-dimensional limit, we want to show that the 2D limit can be considered as a constraint on approximate functionals. For the 1D limit case we also propose a new functional obtained with methods completely similar to those of 2D limit.

Calculation of exchange energy in quantum dots : application to porous silicon

1993 ◽  
Vol 03 (C5) ◽  
pp. 355-358 ◽  
Author(s):  
G. FISHMAN ◽  
R. ROMESTAIN ◽  
J. C. VIAL
Keyword(s):  
Quantum Dots ◽  
Porous Silicon ◽  
Exchange Energy

POTENTIAL PRODUCTIVITY ADAPTIVE AGROPHUTOCENOZIS ON SLOPING LANDS OF THE STEPPE TRANS-URALS

2020 ◽  
Author(s):  
R.А. Idrisov ◽  
Keyword(s):  
Protein C ◽  
Nutritional Value ◽  
Energy Content ◽  
Single Species ◽  
Exchange Energy ◽  
Metabolic Energy ◽  
Potential Productivity ◽  
Maximum Productivity ◽  
Sloping Lands ◽  
Natural Herb

The correct construction of agrophytocenoses on the slopes of the steppe trans-Urals helped to create maximum productivity. In the arid climate, the most productive were the double mixtures of alfalfa with brittle sitnik, wheatgrass is syd, providing an average of 41.6 and 40.2 quintals per hectare (c/ha) of hay, 32.1 and 31.0 GJ/ha OE (exchange energy per hectare), 4.5 and 4.3 quintals per hectare of boiled protein (c/ha) over 5 years. Single-species steppe ecotypes, brittle sieve and wheatgrass sieve in productivity slightly gave way to double components, providing respectively hay- 32.2 and 37.2 cents per hectare, exchange energy 22.2 and 25.7 GJ/ha, digested protein 1.93 and 2.53 c/ha. The enrichment of agrophytocense by the legume component allowed to increase the metabolic energy content to the level of 32.1 and 31.0-GJ/ha, digested protein to 4.5 and 4.3 quintals per hectare, which is 14 times the nutritional value of the metabolic energy, the digested protein is 10 times higher than the natural herb.

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