Fully selfconsistent GW calculations for molecules

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the projector augmented wave (PAW) method using a basis set of Wannier functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0.5 eV for DFT-PBE, DFT-PBE0, HF, G$_0$W$_0$[HF], and selfconsistent GW, respectively. This shows that although electronic screening is weak in molecular systems its inclusion at the GW level reduces the error in the IP by up to 50% relative to unscreened HF. In general GW overscreens the HF energies leading to underestimation of the IPs. The best IPs are obtained from one-shot G$_0$W$_0$ calculations based on HF since this reduces the overscreening. Finally, we find that the inclusion of core-valence exchange is important and can affect the excitation energies by as much as 1 eV.Comment: 10 pages, 5 figure

Linear analysis of a force reflective teleoperator

Complex force reflective teleoperation systems are often very difficult to analyze due to the large number of components and control loops involved. One mode of a force reflective teleoperator is described. An analysis of the performance of the system based on a linear analysis of the general full order model is presented. Reduced order models are derived and correlated with the full order models. Basic effects of force feedback and position feedback are examined and the effects of time delays between the master and slave are studied. The results show that with symmetrical position-position control of teleoperators, a basic trade off must be made between the intersystem stiffness of the teleoperator, and the impedance felt by the operator in free space

TROUT STEAKS: CONSUMER PERCEPTIONS OF A NEW FOOD ITEM

Water quality standards and a limited water supply have dramatically restricted the expansion of the U.S. trout industry. Faced with production restrictions, producers have turned to value-added products to strengthen the economic growth of the industry. In the near future, trout steaks could surface in retail outlets as a new revenue source for the mature trout industry. A telephone survey of consumers in Chicago and Los Angeles was conducted by the University of Idaho in the spring of 1997 to determine consumer preferences for trout steaks and, ultimately, to determine the viability of this product form. Using a probit analysis, fresh trout steaks were found to be more popular than frozen trout steaks. Consumers that exhibited significantly higher preference for fresh trout steaks were Hispanic, had high school education (or less), and/or believed that trout was less expensive than other meats. Chicago respondents and individuals with an urban background tended to display a higher preference toward frozen trout steaks.Consumer/Household Economics,

Rate theory for correlated processes: Double-jumps in adatom diffusion

We study the rate of activated motion over multiple barriers, in particular the correlated double-jump of an adatom diffusing on a missing-row reconstructed Platinum (110) surface. We develop a Transition Path Theory, showing that the activation energy is given by the minimum-energy trajectory which succeeds in the double-jump. We explicitly calculate this trajectory within an effective-medium molecular dynamics simulation. A cusp in the acceptance region leads to a sqrt{T} prefactor for the activated rate of double-jumps. Theory and numerical results agree

IDN1 and IDN2 are required for de novo DNA methylation in Arabidopsis thaliana.

DNA methylation is an epigenetic mark affecting genes and transposons. Screening for mutants that fail to establish DNA methylation yielded two we termed "involved in de novo" (idn) 1 and 2. IDN1 encodes DMS3, an SMC-related protein, and IDN2 encodes a previously unknown double-stranded RNA-binding protein with homology to SGS3. IDN1 and IDN2 control de novo methylation and small interfering RNA (siRNA)-mediated maintenance methylation and are components of the RNA-directed DNA methylation pathway

Identification of Intracranial Lesions with Dual-Energy Computed Tomography and Magnetic Resonance Phase Imaging

On conventional Single-energy Computed Tomography (SECT), lesions with an attenuation greater than 100 Hounsfield Units (HU) can be definitively diagnosed as calcification. However, low-density calcifications and hemorrhage may have overlapping attenuation ranges between 40 and 100 HU and, therefore, cannot be differentiated with SECT alone. On T2*-weighted Gradient Recalled Echo (GRE) MRI, these lesions appear as “foci of susceptibility” in which their signal is hypointense due to the magnetic susceptibility of the lesions differing from that of the background tissue. Dual-energy Computed Tomography (DECT) and Phase-Sensitive Magnetic Resonance Imaging (PS-MRI) represent two new imaging paradigms which both have the potential to more accurately identify intracranial calcification and hemorrhage. In DECT, x-ray tomography is acquired at two tube voltages; because x-ray attenuation is energy- and material-dependent, the data can be used to differentiate between materials that may have the same signal level on SECT. PS-MRI utilizes the phase data from T2*-weighted MRI acquisitions to determine how the local magnetic field varies across the image. By applying post-processing algorithms such as Quantitative Susceptibility Mapping (QSM), the phase can be used to calculate the magnetic susceptibility of a lesion. Since calcifications are diamagnetic and hemorrhage paramagnetic, we can make inferences about a lesion’s composition from these algorithms. The objective of this dissertation work was to characterize brain lesions, discovered with traditional imaging methods, as either hemorrhagic or calcific by using Dual-Energy Computed Tomography (DECT) and Phase-Sensitive Magnetic Resonance Imaging (PS-MRI). To this end, MRI-compatible phantoms featuring models of both calcific and hemorrhagic lesions were developed and validated. This resulted in two phantoms with biologically similar lesion models that were then used to test the feasibility of differentiating calcific and hemorrhagic lesions with PS-MRI post-processing methods, in which QSM was able to accurately differentiate calcific and hemorrhagic lesion models. Finally, we undertook a patient trial testing the feasibility of identifying calcification and chronic hemorrhage in humans using both DECT and QSM in which the two modalities had accuracies of 99.7% (327/328) and 99.4% (326/328), respectively. The two modalities were concordant for 99.3% (148/149) lesions with SECT attenuation under 100 HU

Dynamic rotor mode in antiferromagnetic nanoparticles

We present experimental, numerical, and theoretical evidence for a new mode of antiferromagnetic dynamics in nanoparticles. Elastic neutron scattering experiments on 8 nm particles of hematite display a loss of diffraction intensity with temperature, the intensity vanishing around 150 K. However, the signal from inelastic neutron scattering remains above that temperature, indicating a magnetic system in constant motion. In addition, the precession frequency of the inelastic magnetic signal shows an increase above 100 K. Numerical Langevin simulations of spin dynamics reproduce all measured neutron data and reveal that thermally activated spin canting gives rise to a new type of coherent magnetic precession mode. This "rotor" mode can be seen as a high-temperature version of superparamagnetism and is driven by exchange interactions between the two magnetic sublattices. The frequency of the rotor mode behaves in fair agreement with a simple analytical model, based on a high temperature approximation of the generally accepted Hamiltonian of the system. The extracted model parameters, as the magnetic interaction and the axial anisotropy, are in excellent agreement with results from Mossbauer spectroscopy

Soviet Strategy: The Naval Dimension

Geopolitics, the geographical fact of location in the heart of the Eurasian landmass and the political fact of contiguous threats and enemies, dictated that Moscovy focus first and foremost on land power