The equations for the response terms for the fragment molecular orbital (FMO) method interfaced with the density functional theory (DFT) gradient are derived and implemented. Compared to the previous FMO-DFT gradient, which lacks response terms, the FMO-DFT analytic gradient has improved accuracy for a variety of functionals, when compared to numerical gradients. The FMO-DFT gradient agrees wit...

The density profile of mouse bone marrow megakaryocytes, as determined by discontinuous albumin density gradient centrifugation, was characterized by a single density population (1.088 to 1.119 g/ml) with a peak density of 1.10 g/ml and a maximum enrichment of 15.5. This single population comprised both mature and immature megakaryocytes. The density profile of small, acetylcholinesterase-posit...

we prove a novel result using the higher-order stationary phase approximation: we show convergence of the normalized power spectrum (squared magnitude of the Fourier transform) of the wave function to the density function of the distance transform gradients as the free parameter τ → 0. In colloquial terms, spatial frequencies are gradient histogram bins. Since distance transform gradients carry...

BACKGROUND Density gradient is the preferred technique for sperm processing for ART. However, no study has examined sperm quality using different processing media simultaneously and under identical conditions. Therefore, we evaluated semen quality following sperm preparation by three commonly used commercially available density gradient media in a well-designed controlled trial. METHODS We ob...

T HE SEPARATION of morphologically distinct cells by differences in their specific gravity has been demonstrated using density gradient centrifugation in several support media. From bovine serum albumin density gradient centrifugation experiments, morphologically similar lymphocytes have been shown to consist of several closely spaced, discontinuous, discrete populations.5 In addition, erythroc...

The two-color interferometry diagnostic on the Alcator C-Mod tokamak has been upgraded to measure fluctuations in the electron density and density gradient for turbulence and transport studies. Diagnostic features and capabilities are described. In differential mode, fast phase demodulation electronics detect the relative phase change between ten adjacent, radially-separated (ΔR = 1.2 cm, adjus...

We present two new exchange-correlation functionals for hybrid Kohn-Sham electronic structure calculations based on the nonseparable functional form introduced recently in the N12 and MN12-L functionals but now with the addition of screened Hartree-Fock exchange. The first functional depends on the density and the density gradient and is called N12-SX; the second functional depends on the densi...

Dummy fill is typically performed by foundries to achieve layout pattern uniformity for chip yield enhancement. However, filling dummies may greatly increase interconnect coupling capacitance and lead to explosion of mask data. Therefore, it is desirable to simultaneously consider the coupling constraints, the number of inserted dummies, and the density gradient during dummy fill. In this paper...

Seasonal migration pattern and home range of radio-collared roe deer (Capreolus capreolus) were studied in Lier, Norway, an area with a steep altitudinal gradient and a low population density of deer. Roe deer conformed to the usual pattern of temperate cervids with migration to low elevations during winter. Summer home-range size increased with increasing altitude, and only a small proportion ...