We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.

/pdf/the-siesta-method-for-ab-initio-order-n-materials-simulation-1q65k8c3vq.pdf

The SIESTA method for ab initio order-N materials simulation

Secret History: Return of the Black Death Channel 4, 7-8pm In 1348 the Black Death swept through London, killing people within days of the appearance of their first symptoms. Exactly how many died, and why, has long been a mystery. This Secret History documentary follows experts as they pick through the evidence and reveal why the plague killed on such a scale. And they ask, what might be coming next?

Medscape

A fast-Fourier-transform method of topography and interferometry is proposed. By computer processing of a noncontour type of fringe pattern, automatic discrimination is achieved between elevation and depression of the object or wave-front form, which has not been possible by the fringe-contour-generation techniques. The method has advantages over moire topography and conventional fringe-contour interferometry in both accuracy and sensitivity. Unlike fringe-scanning techniques, the method is easy to apply because it uses no moving components.

Fourier-transform method of fringe-pattern analysis for computer-based topography and interferometry

A self-scanned 1024 element photodiode array and minicomputer are used to measure the phase (wavefront) in the interference pattern of an interferometer to lambda/100. The photodiode array samples intensities over a 32 x 32 matrix in the interference pattern as the length of the reference arm is varied piezoelectrically. Using these data the minicomputer synchronously detects the phase at each of the 1024 points by a Fourier series method and displays the wavefront in contour and perspective plot on a storage oscilloscope in less than 1 min (Bruning et al. Paper WE16, OSA Annual Meeting, Oct. 1972). The array of intensities is sampled and averaged many times in a random fashion so that the effects of air turbulence, vibrations, and thermal drifts are minimized. Very significant is the fact that wavefront errors in the interferometer are easily determined and may be automatically subtracted from current or subsequent wavefrots. Various programs supporting the measurement system include software for determining the aperture boundary, sum and difference of wavefronts, removal or insertion of tilt and focus errors, and routines for spatial manipulation of wavefronts. FFT programs transform wavefront data into point spread function and modulus and phase of the optical transfer function of lenses. Display programs plot these functions in contour and perspective. The system has been designed to optimize the collection of data to give higher than usual accuracy in measuring the individual elements and final performance of assembled diffraction limited optical systems, and furthermore, the short loop time of a few minutes makes the system an attractive alternative to constraints imposed by test glasses in the optical shop.

Digital wavefront measuring interferometer for testing optical surfaces and lenses

Phase shifting algorithms for fringe projection profilometry: A review

We present a novel optical current sensor based on the Faraday effect that incorporates a temperature monitoring system. The monitoring element is a temperature-dependent birefringent plate placed at the Faraday sensor head. Measurement of the plate retardation permits compensation for the temperature dependence of the Verdet constant. Validation experiments are presented and discussed.

Faraday current sensor with temperature monitoring

Phase shifting is a technique for phase retrieval that requires a series of intensity measurements with certain phase steps. The purpose of the present work is threefold: first we present a new method for generating general phase-shifting algorithms with arbitrarily spaced phase steps. Second, we study the conditions for which the phase-retrieval error due to phase-shift miscalibration can be minimized. Third, we study the phase extraction from interferograms with additive random noise, and deduce the conditions to be satisfied for minimizing the phase-retrieval error. Algorithms with unevenly spaced phase steps are discussed under linear phase-shift errors and additive Gaussian noise, and simulations are presented.

Generalized phase-shifting algorithms: error analysis and minimization of noise propagation: erratum.

Phase-shifting (PS) is an important technique for phase retrieval in interferometry (and three-dimensional profiling by fringe projection) that requires a series of intensity measurements with known phase-steps. Usual PS algorithms are based on the assumption that the phase-steps are evenly spaced. In practice, however, this assumption is often not satisfied exactly, which leads to errors in the recovered phase. In this work we present a systematic algebraic approach for generating general PS algorithms with N arbitrarily spaced phase-steps, which present advantages (e.g., the PS error can be avoided) over known algorithms that assume equally spaced phase-steps. Simulations are presented.

Generation of phase-shifting algorithms with N arbitrarily spaced phase-steps.

We present a novel electric-field and voltage sensor based on the electro-optical properties of polymer-dispersed liquid-crystals (PDLCs). In principle, the transmittance of PDLCs is a nonlinear function of the applied electrical field. To measure an AC field we superposed to it a known DC field. This allowed us to achieve linearization of the PDLC response and to measure transmittance changes independently of the light-intensity level variations. Validation experiments are presented.

José A. Ferrari

Papers

Faraday current sensor with temperature monitoring

Generalized phase-shifting algorithms: error analysis and minimization of noise propagation: erratum.

Generation of phase-shifting algorithms with N arbitrarily spaced phase-steps.

Polymer-dispersed liquid-crystal voltage sensor.

Multiple phase-shifted interferograms obtained from a single interferogram with linear carrier