Chengteh Lee, Yang W, Robert G. Parr

Chengteh Lee, Yang W, Robert G. Parr

Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than...

Georg Kresse, J. Furthmüller

A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over...

From the Publisher:This book provides an introduction to the theoretical foundations of quantum mechanics for students of experimental physics. It is intended as an intermediate text for those who have already completed an introductory course in quantum...

Georg Kresse, Daniel P. Joubert

John P. Perdew, Yue Wang

This biennial Review summarizes much of particle physics. Using data from previous editions, plus 2633 new measurements from 689 papers, we list, evaluate, and average measured properties of gauge bosons, leptons, quarks, mesons, and baryons. We also...

exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron potenial follows naturally from the variational principle....

CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics. The map-fitting tools are available as a stand-alone...

SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM

John P. Perdew, J. A. Chevary, S. H. Vosko, Carlos Fiolhais

Inhibited spontaneous emission in solid-state physics and electronics

A novel electroluminescent device is constructed using organic materials as the emitting elements. The diode has a double‐layer structure of organic thin films, prepared by vapor deposition. Efficient injection of holes and electrons is provided from...

We present spectral and photometric observations of 10 Type Ia supernovae (SNe Ia) in the redshift range **0**.16 ≤ z ≤ **0**.62. The luminosity distances of these objects are determined by methods that employ relations between...

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen

A new method for analysing nonlinear and non-stationary data has been developed. The key part of the method is the ‘empirical mode decomposition’ method with which any complicated data set can be decomposed into a finite and often small number of...

The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures. In this way, many errors in published papers can be avoided. The validation software generates a set of ALERTS detailing...

This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric and magnetic...

We devise new numerical algorithms, called PSC algorithms, for following fronts propagating with curvature-dependent speed. The speed may be an arbitrary function of curvature, and the front also can be passively advected by an underlying flow. These...

Several methods have been previously used to approximate free boundaries in tinitedifference numerical simulations. A simple, but powerful, method is described that is based on the concept of a fractional volume of fluid (VOF). This method is shown to...

WMAP precision data enable accurate testing of cosmological models. We find that the emerging standard model of cosmology, a flat � -dominated universe seeded by a nearly scale-invariant adiabatic Gaussian fluctuations, fits the WMAP data. For the WMAP...

G eant 4 is a toolkit for simulating the passage of particles through matter. It includes a complete range of functionality including tracking, geometry, physics models and hits. The physics processes offered cover a comprehensive range, including electromagnetic,...

Current research into semiconductor clusters is focused on the properties of quantum dots-fragments of semiconductor consisting of hundreds to many thousands of atoms-with the bulk bonding geometry and with surface states eliminated by enclosure in a...

: We show that the large $N$ limit of certain conformal field theories in various dimensions include in their Hilbert space a sector describing supergravity on the product of Anti-deSitter spacetimes, spheres and other compact manifolds. This is shown...

Ab initio effective core potentials (ECP’s) have been generated to replace the innermost core electron for third‐row (K–Au), fourth‐row (Rb–Ag), and fifth‐row (Cs–Au) atoms. The outermost core orbitals—corresponding to the n s 2 n p 6...

Roberto Car, Michele Parrinello

This article is published Open Access at sciencedirect.com. It is distributed under the terms of the Creative Commons AttributionLicense 3.**0**.-- Chatrchyan, S. et al.

: Recently, it has been proposed by Maldacena that large $N$ limits of certain conformal field theories in $d$ dimensions can be described in terms of supergravity (and string theory) on the product of $d+1$-dimensional $AdS$ space with a compact manifold....

In the classical theory black holes can only absorb and not emit particles. However it is shown that quantum mechanical effects cause black holes to create and emit particles as if they were hot bodies with temperature ~ ~ 10 where ~ is the surface gravity...

Maxwell's equations are replaced by a set of finite difference equations. It is shown that if one chooses the field points appropriately, the set of finite difference equations is applicable for a boundary condition involving perfectly conducting surfaces....

Room-temperature ultraviolet lasing in semiconductor nanowire arrays has been demonstrated. The self-organized, oriented zinc oxide nanowires grown on sapphire substrates were synthesized with a simple vapor transport and condensation process. These...

Many potential applications have been proposed for carbon nanotubes, including conductive and high-strength composites; energy storage and energy conversion devices; sensors; field emission displays and radiation sources; hydrogen storage media; and nanometer-sized...

Greenland ice-core data have revealed large decadal climate variations over the North Atlantic that can be related to a major source of low-frequency variability, the North Atlantic Oscillation. Over the past decade, the Oscillation has remained in one...

This biennial Review summarizes much of particle physics. Using data from previous editions, plus 2658 new measurements from 644 papers, we list, evaluate, and average measured properties of gauge bosons, leptons, quarks, mesons, and baryons. We summarize...

Several numerical schemes for the solution of hyperbolic conservation laws are based on exploiting the information obtained by considering a sequence of Riemann problems. It is argued that in existing schemes much of this information is degraded and that...

The carrier collection efficiency (ηc) and energy conversion efficiency (ηe) of polymer photovoltaic cells were improved by blending of the semiconducting polymer with C60 or its functionalized derivatives. Composite films of poly(2-methoxy-5-(2′-ethyl-hexyloxy)-1,4-phenylene...

A new technique of free-space simulation has been developed for solving unbounded electromagnetic problems with the finite-difference time-domain method. Referred to as PML, the new technique is based on the use of an absorbing layer especially designed...

Three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover e t a l. [Phys. Rev. Lett. 4 8, 1818 (1982)], and Evans and Morriss [Chem. Phys. 7 7, 63 (1983)]; and (iii) Haile and Gupta...

M. C. Payne, Michael P. Teter, Douglas C. Allan, Tomas A. Arias, John D. Joannopoulos

Saul Perlmutter, Gregory Scott Aldering, G. Goldhaber, Robert Andrew Knop, P. Nugent, P. G. Castro, Susana Elizabeth Deustua, S. Fabbro, Ariel Goobar, Donald E. Groom, I. M. Hook, Alex G. Kim, M. Y. Kim, J. C. Lee, N. J. Nunes, Reynald Pain, C. Pennypacker, Robert Michael Quimby, C. Lidman, R. S. Ellis, M. J. Irwin, Richard G. McMahon, Pilar Ruiz-Lapuente, Nancy A. Walton, B. Schaefer, Brian J. Boyle, A. V. Filippenko, Thomas Matheson, Andrew S. Fruchter, N. Panagia, Heidi Jo Newberg, Warrick J. Couch

Articulo escrito por muchos autores, solo se referencian el que aparece en primer lugar, el nombre del grupo de colaboracion y los autores que firman como pertenecientes a la UAM

Practical application of the generalized Bells theorem in the so-called key distribution process in cryptography is reported. The proposed scheme is based on the Bohms version of the Einstein-Podolsky-Rosen gedanken experiment and Bells theorem is used...

A simple cosmological model with only six parameters (matter density, � mh 2 , baryon density, � bh 2 , Hubble con- stant, H0, amplitude of fluctuations,� 8, optical depth,� , and a slope for the scalar perturbation spectrum, ns) fits not only...

We propose a new framework for solving the hierarchy problem which does not rely on either supersymmetry or technicolor. In this framework, the gravitational and gauge interactions become united at the weak scale, which we take as the only fundamental...

We suggest a means of obtaining certain Green's functions in 3+1-dimensional supersymmetric Yang-Mills theory with a large number of colors via non-critical string theory. The non-critical string theory is related to critical string theory in...

Finite systems of deterministic ordinary-nonlinear differential equations ~ay ?e desi~ed t? repr.ese~t forced dissipative hydrodynamic flow. Solutions o~ the~e .equations can be Id.en~lfied ~th traJecto;les.m phase space. For those systems with bounded...

Ferromagnetism in manganese compound semiconductors not only opens prospects for tailoring magnetic and spin-related phenomena in semiconductors with a precision specific to III-V compounds but also addresses a question about the origin of the magnetic...

A novel derivation of the Q2 dependence of quark and gluon densities (of given helicity) as predicted by quantum chromodynamies is presented. The main body of predictions of the theory for deep-inleastic scattering on either unpolarizedor polarized targets...

Indirect evidence is presented that free‐standing Si quantum wires can be fabricated without the use of epitaxialdeposition or lithography. The novel approach uses electrochemical and chemical dissolution steps to define networks of isolated wires out...

Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent advances and well-established results....

: We propose a new higher-dimensional mechanism for solving the Hierarchy Problem. The Weak scale is generated from a large scale of order the Planck scale through an exponential hierarchy. However, this exponential arises not from gauge interactions...

The semiconductorZnO has gained substantial interest in the research community in part because of its large exciton binding energy ( 60 meV ) which could lead to lasing action based on exciton recombination even above room temperature. Even though research...

STRONG LOCALIZATION OF PHOTONS IN CERTAIN DISORDERED DIELECTRIC SUPERLATTICES

We present the first algorithms that allow the estimation of non-negative Lyapunov exponents from an experimental time series. Lyapunov exponents, which provide a qualitative and quantitative characterization of dynamical behavior, are related to the...

We demonstrate a composite medium, based on a periodic array of interspaced conducting nonmagnetic split ring resonators and continuous wires, that exhibits a frequency region in the microwave regime with

We present experimental scattering data at microwave frequencies on a structured metamaterial that exhibits a frequency band where the effective index of refraction (n) is negative. The material consists of a two-dimensional array of repeated unit cells...

The relationship between deuterium and oxygen-18 concentrations in natural meteoric waters from many parts of the world has been determined with a mass spectrometer. The isotopic enrichments, relative to ocean water, display a linear correlation over...

Optical lenses have for centuries been one of scientists’ prime tools. Their operation is well understood on the basis of classical optics: curved surfaces focus light by virtue of the refractive index contrast. Equally their limitations are dictated...

This biennial Review summarizes much of particle physics. Using data from previous editions., plus 2778 new measurements from 645 papers, we list, evaluate, and average measured properties of gauge bosons, leptons, quarks, mesons, and baryons. We also...

John H. Seinfeld, Spyros N. Pandis

: A new generation of parton distribution functions with increased precision and quantitative estimates of uncertainties is presented. This work significantly extends previous CTEQ and other global analyses on two fronts: (i) a full treatment of available...

The Sloan Digital Sky Survey (SDSS) will provide the data to support detailed investigations of the distribution of luminous and nonluminous matter in the universe: a photometrically and astrometrically calibrated digital imaging survey of π sr above...

Graphene is the two-dimensional building block for carbon allotropes of every other dimensionality. We show that its electronic structure is captured in its Raman spectrum that clearly evolves with the number of layers. The D peak second order changes...

Physical properties of crystals : their representation by tensors and matrices

A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast convergent three‐dimensional numerical integrations to calculate the matrix elements...

M. N. Baibich, J. M. Broto, A. Fert, F. Nguyen Van Dau, F. Petroff, P. Etienne, G. Creuzet, A. Friederich, J. Chazelas

Following upon the general theory in Part I, a considerable simplification is here introduced in the treatment of the case where the grain centers of the new phase are randomly distributed. Also, the kinetics of the main types of crystalline growth, such...

The TOTEM Experiment will measure the total pp cross-section with the luminosity-independent method and study elastic and diffractive scattering at the LHC. To achieve optimum forward coverage for charged particles emitted by the pp collisions in the...

In chapter 2 the isotopic fractionation of water in some simple condensation-evaporation processes are considered quantitatively on the basis of the fractionation factors given in section 1.2. The condensation temperature is an important parameter, which...

A method of second-order accuracy is described for integrating the equations of ideal compressible flow. The method is based on the integral conservation laws and is dissipative, so that it can be used across shocks. The heart of the method is a one-dimensional...

Ultralong beltlike (or ribbonlike) nanostructures (so-called nanobelts) were successfully synthesized for semiconducting oxides of zinc, tin, indium, cadmium, and gallium by simply evaporating the desired commercial metal oxide powders at high temperatures....

Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a Moller-Plesset perturbation expansion of the correlation energy up to fifth order....

A sensitive single-beam technique for measuring both the nonlinear refractive index and nonlinear absorption coefficient for a wide variety of materials is reported. The authors describe the experimental details and present a comprehensive theoretical...

The theory of the preceding papers is generalized and the notation simplified. A cluster of molecules in a stable phase surrounded by an unstable phase is itself unstable until a critical size is reached, though for statistical reasons a distribution...

A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong...

Applications of second-moment turbulent closure hypotheses to geophysical fluid problems have developed rapidly since 1973, when genuine predictive skill in coping with the effects of stratification was demonstrated. The purpose here is to synthesize...

We show that microstructures built from nonmagnetic conducting sheets exhibit an effective magnetic permeability /spl mu//sub eff/, which can be tuned to values not accessible in naturally occurring materials, including large imaginary components of /spl...

Two theoretical approaches to evaporation from saturated surfaces are outlined, the first being on an aerodynamic basis in which evaporation is regarded as due to turbulent transport of vapour by a process of eddy diffusion, and the second being on an...

Using the freedom of design that metamaterials provide, we show how electromagnetic fields can be redirected at will and propose a design strategy. The conserved fields—electric displacement field D , magnetic induction field B , and Poynting vector...

Charles H. Bennett, Gilles Brassard, Claude Crépeau, Richard Jozsa, Asher Peres, William K. Wootters

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