Density-functional theory requires ever better exchange-correlation (xc) functionals for the ever more precise description of many-body effects on electronic structure. Universal constraints on the xc energy are important ingredients in the construction of improved functionals. Here we investigate one such universal property of xc functionals: the Lieb-Oxford lower bound on the exchange-correla...

Energy efficiency is a primary concern in Wireless Sensor Networks (WSN). This is due to the fact that WSNs are powered battery, and hence the life of WSNs becomes limited by the battery life. Efforts to replace depleted batteries are not feasible if WSNs are often deployed with thousands of sensor nodes, possibly in inaccessible, hostile, hazardous, or remote territories. Though WSNs are energ...

The density functional definition of exchange and correlation differs from the traditional one. In order to calculate the density functional theory ~DFT!, quantities accurately, molecular Kohn–Sham ~KS! solutions have been obtained from ab initio wave functions for the homonuclear diatomic molecules Li2, N2, F2. These afford the construction of the KS determinant Cs and the calculation of its t...

The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explicit expressions for bandgap prediction with all common types of exchange-correlation functionals h...

abstract t his paper explains bilateral trade patterns between south korea and thirteen opec member countries over the period 1980-2014 using a gravity model. the estimation results show that the gravity equation fits the data reasonably well. we confirmed the existence of long term relationships between the bilateral trade flows and the main components of gravity model - gdp, income (gdp per c...

Information on mass and energy exchange at the soil surface under vegetation is a critical component of micrometeorological, climate, biogeochemical and hydrological models. Under sparse boreal and western conifer forests as much as 50% of incident solar energy reaches the soil surface. How this energy is partitioned into evaporating soil moisture, heating the air and soil remains a topic of sc...

Ž . Ž . ABSTRACT: The local spin-density LSD functional and Perdew]Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange]correlation errors. This fact helps to justify hybrid schemes which mix some exact exch...

[Purpose] The aim of this study was to investigate the changes in mechanical energy due to continuous use of a plantar flexion resistive ankle-foot orthosis (AFO) of subjects with chronic hemiplegia. [Subjects and Methods] The subjects were 5 hemiplegic patients using AFOs without a plantar flexion resistive function in their daily lives. We analyzed the gait of the subjects using a 3D motion c...