Momentum space properties from coordinate space electron density

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum space properties, starting exclusively from the coordinate space electron density. Numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be and Ne and for $1s^1~2s^1$ singlet electronic excited state for Helium by calculating the Compton profiles and the $$ expectation values derived from given coordinate space electron densities.Comment: 4 pages, 1 figur

The limitations of Slater's element-dependent exchange functional from analytic density functional theory

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional theory, is reviewed. Variational fitting can be extended to the resolution of identity method,where variationality then refers to the error in each two electron integral and not to the total energy. It is proposed that the appropriate fitting functions be charge neutral and that all ab initio energies be evaluated using two-center fits of the two-electron integrals. The SR method has its root in the Slater's Xalpha method and permits an arbitrary scaling of the Slater-Gaspar-Kohn-Sham exchange-correlation potential around each atom in the system. Of several ways of choosing the scaling factors (Slater's exchange parameters), two most obvious are the Hartree-Fock (HF), alpha_HF, values and the exact atomic, alpha_EA, values. The performance of this simple analytic model with both sets for atomization energies of G2 set of 148 molecules is better than the local density approximation or the HF theory, although the errors in atomization energy are larger than the target chemical accuracy. To improve peformance for atomization energies, the SR method is reparametrized to give atomization energies of 148 molecules to be comparbale to those obtained by one of the most widely used generalized gradient approximations. The mean absolute error in ionization potentials of 49 atoms and molecules is about 0.5 eV and that in bond distances of 27 molecules is about 0.02 Angstrom. The overall good performance of the computationally efficient SR method using any reasonable set of alpha values makes it a promising method for study of large systems.Comment: 33 pages, Uses RevTex, to appear in The Journal of Chemical Physic

Short-Wavelength Light-Blocking Eyeglasses Attenuate Symptoms of Eye Fatigue

Purpose: The purpose of this study was to determine whether subjects who wear short wavelength–blocking eyeglasses during computer tasks exhibit less visual fatigue and report fewer symptoms of visual discomfort than subjects wearing eyeglasses with clear lenses.Methods: A total of 36 healthy subjects (20 male; 16 female) was randomized to wearing no-block, low-blocking, or high-blocking eyeglasses while performing a 2-hour computer task. A masked grader measured critical flicker fusion frequency (CFF) as a metric of eye fatigue and evaluated symptoms of eye strain with a 15-item questionnaire before and after computer use.Results: We found that the change in CFF after the computer task was significantly more positive (i.e., less eye fatigue) in the high-block versus the no-block (P = 0.027) and low-block (P = 0.008) groups. Moreover, random assignment to the high-block group but not to the low-block group predicted a more positive change in CFF (i.e., less eye fatigue) following the computer task (adjusted β = 2.310; P = 0.002). Additionally, subjects wearing high-blocking eyeglasses reported significantly less feeling pain around/inside the eye (P = 0.0063), less feeling that the eyes were heavy (P = 0.0189), and less feeling that the eyes were itchy (P = 0.0043) following the computer task, when compared to subjects not wearing high-blocking lenses.Conclusions: Our results support the hypothesis that short-wavelength light-blocking eyeglasses may reduce eye strain associated with computer use based on a physiologic correlate of eye fatigue and on subjects\u27 reporting of symptoms typically associated with eye strain

Combined SIRT3 and SIRT5 deletion is associated with inner retinal dysfunction in a mouse model of type 1 diabetes

Abstract Diabetic retinopathy (DR) is a major cause of blindness in working adults in the industrialized world. In addition to vision loss caused by macular edema and pathological angiogenesis, DR patients often exhibit neuronal dysfunction on electrophysiological testing, suggesting that there may be an independent neuronal phase of disease that precedes vascular disease. Given the tremendous metabolic requirements of the retina and photoreceptors in particular, we hypothesized that derangements in metabolic regulation may accelerate retinal dysfunction in diabetes. As such, we induced hyperglycemia with streptozotocin in mice with monoallelic Nampt deletion from rod photoreceptors, mice lacking SIRT3, and mice lacking SIRT5 and tested multiple components of retinal function with electroretinography. None of these mice exhibited accelerated retinal dysfunction after induction of hyperglycemia, consistent with normal-appearing retinal morphology in hyperglycemic Sirt3 −/− or Sirt5 −/− mice. However, mice lacking both SIRT3 and SIRT5 (Sirt3 −/− Sirt5 −/− mice) exhibited significant evidence of inner retinal dysfunction after induction of hyperglycemia compared to hyperglycemic littermate controls, although this dysfunction was not accompanied by gross morphological changes in the retina. These results suggest that SIRT3 and SIRT5 may be involved in regulating neuronal dysfunction in DR and provide a foundation for future studies investigating sirtuin-based therapies

Analysis of Feed force, Tangential Force and Surface Roughness in Turning EN-353 Steel using uncoated ceramic cutting tool using Taguchi Method

The aim of the present paper is to investigate the effects of process parameters (cutting speed, feed rate and depth of cut) on performance characteristics (feed force, tangential force and surface roughness) in turning of EN-353 steel using uncoated ceramic cutting tool inserts. Experiments are designed and conducted based on Taguchi L9 orthogonal array carried out under dry cutting conditions for feed force, tangential force and surface roughness. The responses such as feed force, tangential force and surface roughness were recorded for each experiment. The depth of cut was identified as the most influential process parameters in the responses of both feed force and tangential force. The feed rate was identified as the most influential process parameter on the surface roughness

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory

The static dielectric response of C60, C180, C240, C540, C720, C960, C1500, and C2160 fullerenes is characterized by an all-electron density-functional method. First, the screened polarizabilities of C60, C180, C240, and C540, are determined by the finite-field method using Gaussian basis set containing 35 basis functions per atom. In the second set of calculations, the unscreened polarizabilities are calculated for fullerenes C60 through C2160 from the self-consistent Kohn-Sham orbitals and eigen-values using the sum-over-states method. The approximate screened polarizabilities, obtained by applying a correction determined within linear response theory show excellent agreement with the finite-field polarizabilities. The static dipole polarizability per atom in C2160 is (4 Angstrom^3) three times larger than that in C60 (1.344 Angstrom^3). Our results reduce the uncertainty in various theoretical models used previously to describe the dielectric response of fullerenes and show that quantum size effects in polarizability are significantly smaller than previously thought.Comment: RevTex, 3 figure

Characterizations of GEM detector prototype

At NISER-IoP detector laboratory an initiative is taken to build and test Gas Electron Multiplier (GEM) detectors for ALICE experiment. The optimisation of the gas flow rate and the long-term stability test of the GEM detector are performed. The method and test results are presented.Comment: 3 Pages, 4 figure

Hemicastration-induced changes in the electrophoretic pattern of some enzymes in the brain of the skink, Mabuya carinata

Hemicastration in the skink induces change in the electrophoretic pattern of some enzymes like LDH, MDH, acid phosphatase and esterases