We have established and implemented a fully ab initio method which allows one to calculate optical absorption spectra, including excitonic effects, without solving the cumbersome Bethe-Salpeter equation, but obtaining results of the same precision. This breakthrough has been achieved in the framework of time-dependent density-functional theory, using new exchange-correlation kernels f(xc) that ...

Fibrolytic enzymes and microbial inoculants have the potential to improve the value of sorghum feedstuff and feedstock. An experiment was conducted to determine nutritive value, ensiling characteristics, and in situ disappearance kinetics of 4 sorghum (Sorghum bicolor L.) silage varieties: Dairy Master BMR (DBMR; brown midrib; Richardson Seed, Vega, TX), PS 747 (PS; photoperiod sensitive; Pogue...

It is shown that the exchange-correlation part of the action functional A xc [ρ(r, t)] in time-dependent density functional theory , where ρ(r, t) is the time-dependent density, is invariant under the transformation to an accelerated frame of reference ρ(r, t) → ρ ′ (r, t) = ρ(r + x(t), t), where x(t) is an arbitrary function of time. This invariance implies that the exchange-correlation potent...

The cystine-glutamate antiporter (system xc-) is a Na+-independent amino acid transporter that exchanges extracellular cystine for intracellular glutamate. It is thought to play a critical role in cellular redox processes through regulation of intracellular glutathione synthesis via cystine uptake. In gliomas, system xc- expression is universally up-regulated while that of glutamate transporter...

The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.110...

(1) p(x) = ∏ C ΨC(xC) ∏ S ΦS(xS) where ΨC(xC ) is the potential for a clique C , and ΦS(xS) is the potential for a separator S. After Junction Tree algorithm, the clique potential ΨC(xC) becomes the marginal probability for clique C . Thus, we are able to achieve a representation that is a product of marginals, and yet is also a representation of the joint probability. After we initialize maxim...

Nine lab-scale continuous flow porous-pot bioreactors operating at various solids retention times and hydraulic retention times were conducted to simulate activated sludge (AS) systems and to evaluate the biodegradation kinetic models for the fate of 17α-ethinylestradiol (EE2), bisphenol-A (BPA), and triclosan (TCS) at the µg/L range. Mathematical models were applied to describe the degradation...

The extension complexity xc(P ) of a polytope P is the minimum number of facets of a polytope that affinely projects to P . Let G be a bipartite graph with n vertices, m edges, and no isolated vertices. Let STAB(G) be the convex hull of the stable sets of G. Since G is perfect, it is easy to see that n 6 xc(STAB(G)) 6 n+m. We improve both of these bounds. For the upper bound, we show that xc(ST...

Platinum nanoparticles (Pt NPs) were synthesized in glycerol as a liquid substrate via magnetron sputtering method at different argon pressures (1.0, 4.0, and 9.0 Pa). Then, Pt NPs deposited onto Vulcan XC-72 powder to form carbon-supported catalysts. Molecular dynamics (MD) simulations carried out using parameters mimicking the deposition conditions of plasma experiments determine key for grow...

Hexagonal boron nitride carbon, h(BN)1-x(C2)x, semiconductor alloys have been grown on sapphire substrates by metal-organic chemical vapor deposition. Bandgap tuning through compositional variation has been demonstrated via optical absorption measurements. Furthermore, an enhancement of approximately 10 orders of magnitude in the electrical conductivity has been attained by increasing the carbo...