Toward understanding the exchange-correlation energy and total-energy density functionals

1995 ◽  
Vol 51 (5) ◽  
pp. 3564-3570 ◽  
Author(s):  
Robert G. Parr ◽  
Swapan K. Ghosh
2007 ◽  
Vol 25 (12) ◽  
pp. 2479-2485 ◽  
Author(s):  
F. Chane-Ming ◽  
D. Faduilhe ◽  
J. Leveau

Abstract. Vertical temperature profiles obtained by radiosonde and Raman lidar measurements are used to investigate a climatology of total energy density of gravity waves (GW) in the Upper Troposphere (UT) and the Lower Stratosphere (LS) from 1992 to 2004 above Mahé (4° S, 55° E), Tromelin (15° S, 54° E) and La Réunion (21° S, 55° E) located in the tropical South-West Indian Ocean. The commonly used spectral index value (p≈5/3) of the intrinsic frequency spectrum is used for calculating estimated total energy density in the UT and LS. Estimated total energy density provides good estimation of total energy density in the LS but underestimates total energy density by one half in the UT above Mahé and Tromelin probably due to the activity of near-inertial frequency waves. Estimated total energy density reveals a strong seasonal variability as a function of latitude and convection as an evident active source of GW activity in the LS in austral summer. Above La Réunion, a semi-annual GW activity is observed in the LS with the signature of the subtropical barrier in the UT. Moreover, radiosondes and Raman lidar provide consistent GW surveys in the UT/LS at heights<23 km above La Réunion.


2014 ◽  
Vol 989-994 ◽  
pp. 688-693
Author(s):  
Hui Zhao ◽  
Qian Han

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.


2012 ◽  
Vol 134 (2) ◽  
Author(s):  
A. Seçgin ◽  
J. F. Dunne ◽  
L. Zoghaib

The problem of statistically bounding the response of an engineering structure with random boundary conditions is addressed across the entire frequency range: from the low, through the mid, to the high frequency region. Extreme-value-based bounding of both the FRF and the energy density response is examined for a rectangular linear plate with harmonic point forcing. The proposed extreme-value (EV) approach, previously tested only in the low frequency region for uncoupled and acoustically-coupled uncertain structures, is examined here in the mid and high frequency regions in addition to testing at low frequencies. EV-based bounding uses an asymptotic threshold exceedance model of Type-I, to extrapolate the m-observational return period to an arbitrarily-large batch of structures. It does this by repeatedly calibrating the threshold model at discrete frequencies using a small sample of response data generated by Monte Carlo simulation or measurement. Here the discrete singular convolution (DSC) method – a transfrequency computation approach for deterministic vibration - is used to generate Monte Carlo samples. The accuracy of the DSC method is first verified (i) in terms of the spatial distribution of total energy density and (ii) across the frequency range, by comparison with a mode superposition method and Statistical Energy Analysis (SEA). EV-based bound extrapolations of the receptance FRF and total energy density are then compared with: (i) directly-estimated bounds using a full set of Monte Carlo simulations and (ii) with total mean energy levels obtained with SEA. This paper shows that for a rectangular plate structure with random boundary conditions, EV-based statistical bounding of both the FRF and total energy density response is generally applicable across the entire frequency range.


2006 ◽  
Vol 124 (23) ◽  
pp. 234111 ◽  
Author(s):  
Jacob Katriel ◽  
Sudip Roy ◽  
Michael Springborg

2004 ◽  
Vol 13 (07) ◽  
pp. 1321-1325 ◽  
Author(s):  
JOÃO VITAL CUNHA ◽  
ROSE CLÍVIA SANTOS

We investigate some observational constraints on decaying vacuum cosmologies based on the recently discovered old high redshift quasar APM 08279+5255. This object is located at z=3.91 and has an estimated age of 2–3 Gyr. The class of Λ(t) cosmologies is characterized by a positive β parameter smaller than unity which quantifies the ratio between the vacuum and the total energy density. Assuming the lower limit age (2 Gyr) and that the cold dark matter contributes with Ω M =0.2 we show that β is constrained to be ≥0.07 while for an age of 3 Gyr and Ω M =0.4 the β parameter must be greater than 0.32. Our analysis includes closed, flat and hyperbolic scenarios, and it strongly suggests that there is no age crisis for this kind of Λ(t) cosmologies. Lower limits to the redshift quasar formation are also briefly discussed to the flat case. For Ω M =0.4 we found that the redshift formation is constrained by zf≥8.0.


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