RELIABILITY OF ELECTRONIC ENERGY CALCULATIONS BY A MODIFIED LOCAL-ENERGY METHOD

1967 ◽  
Vol 45 (8) ◽  
pp. 2755-2767 ◽  
Author(s):  
T. A. Rourke ◽  
E. T. Stewart
Keyword(s):  
Wave Function ◽  
Energy Method ◽  
Statistical Study ◽  
Electronic Energy ◽  
Wave Functions ◽  
Local Energy ◽  
Energy Calculations ◽  
Simple Situation ◽  
Large Numbers

This statistical study of the performance of a modified local-energy method using random selection shows that there is little advantage in using large numbers of electron positions, the quality of the wave functions being a much more significant factor. A relationship is given between the quality of the wave function and the resulting accuracy. Use of as few as 25 sets of electron positions is suggested.A method of avoiding the increase in the calculation time with the size of a system is given and was found to be very accurate in a simple situation.

Local-Energy Method in Electronic Energy Calculations

1960 ◽  
Vol 32 (2) ◽  
pp. 313-317 ◽  
Author(s):  
Arthur A. Frost ◽  
Reid E. Kellogg ◽  
Earl C. Curtis
Keyword(s):  
Energy Method ◽  
Electronic Energy ◽  
Local Energy ◽  
Energy Calculations

Assessment of the qualities of some electronic wave functions by a modified local-energy method

1968 ◽  
Vol 46 (14) ◽  
pp. 1603-1612 ◽  
Author(s):  
T. A. Rourke ◽  
E. T. Stewart
Keyword(s):  
Wave Function ◽  
Energy Method ◽  
Present Method ◽  
Wave Functions ◽  
Variation Method ◽  
Local Energy ◽  
Correlation Effects ◽  
Regression Curve ◽  
Variable Parameters ◽  
Electron Correlation Effects

The validity and desirability of using different weighting factors with the modified local-energy method which was developed previously (Rourke and Stewart 1967) is indicated.The possible advantages of this method over the variation method are discussed and a search is made among the more common types of wave function for those which are of sufficiently high quality for use with this modified local-energy method. It is shown that the more common wave functions are unlikely to reach this standard except when electron–electron correlation effects are very low.A regression curve for the accuracy of energies by the present method and the accuracy by the variation method is given. It shows that the results from the variation method are always likely to be more accurate than those from the modified local-energy method when the same wave functions are used.Since one advantage of a local-energy method is the ease with which the type of wave function can be changed, a more systematic search for suitable wave functions by optimizing the analytical expression as well as variable parameters appears worthwhile.

Least‐Squares Local‐Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points

1961 ◽  
Vol 35 (3) ◽  
pp. 827-831 ◽  
Author(s):  
A. A. Frost ◽  
R. E. Kellogg ◽  
B. M. Gimarc ◽  
J. D. Scargle
Keyword(s):  
Least Squares ◽  
Energy Method ◽  
Gauss Quadrature ◽  
Local Energy ◽  
Energy Calculations

The annealed (0001) α-alumina surface and its influence on thin-film growth

1995 ◽  
Vol 53 ◽  
pp. 336-337
Author(s):  
Michael W. Bench ◽  
Paul G. Kotula ◽  
C. Barry Carter
Keyword(s):  
Electron Microscopy ◽  
Surface Energy ◽  
Film Growth ◽  
Thin Film Growth ◽  
Energy Calculations ◽  
Transmission Electron ◽  
Reflection Electron Microscopy ◽  
Low Energy Electron ◽  
Surface Nature

The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calculations. In the (0001) orientation, the bulk alumina lattice can be thought of as a layered structure with A1-A1-O stacking. This gives three possible terminations of the bulk alumina lattice, with theoretical surface energy calculations suggesting that termination should occur between the Al layers. Thus, the lattice often has been described as being made up of layers of (Al-O-Al) unit stacking sequences. There is a 180° rotation in the surface symmetry of successive layers and a total of six layers are required to form the alumina unit cell.

Gravity as the curvature of the wave function of the universe.

2019 ◽  
Author(s):  
Vitaly Kuyukov
Keyword(s):  
Wave Function ◽  
Wave Functions ◽  
Main Task ◽  
Reference Systems ◽  
Theory Of Relativity ◽  
General Theory Of Relativity ◽  
Principle Of Equivalence ◽  
Relative Wave Function ◽  
New Equation ◽  
The Universe

Modern general theory of relativity considers gravity as the curvature of space-time. The theory is based on the principle of equivalence. All bodies fall with the same acceleration in the gravitational field, which is equivalent to locally accelerated reference systems. In this article, we will affirm the concept of gravity as the curvature of the relative wave function of the Universe. That is, a change in the phase of the universal wave function of the Universe near a massive body leads to a change in all other wave functions of bodies. The main task is to find the form of the relative wave function of the Universe, as well as a new equation of gravity for connecting the curvature of the wave function and the density of matter.

Scoundrels or Stars? Theory and Evidence on the Quality of Workers in Online Labor Markets

2016 ◽  
Vol 92 (1) ◽  
pp. 93-114 ◽  
Author(s):  
Anne M. Farrell ◽  
Jonathan H. Grenier ◽  
Justin Leiby
Keyword(s):  
Labor Markets ◽  
Data Availability ◽  
Accounting Research ◽  
Research Participants ◽  
Large Numbers ◽  
Research Designs ◽  
Online Labor Markets ◽  
Online Labor ◽  
Low Pay

ABSTRACT Online labor markets allow rapid recruitment of large numbers of workers for very low pay. Although online workers are often used as research participants, there is little evidence that they are motivated to make costly choices to forgo wealth or leisure that are often central to addressing accounting research questions. Thus, we investigate the validity of using online workers as a proxy for non-experts when accounting research designs use more demanding tasks than these workers typically complete. Three experiments examine the costly choices of online workers relative to student research participants. We find that online workers are at least as willing as students to make costly choices, even at significantly lower wages. We also find that online workers are sensitive to performance-based wages, which are just as effective in inducing high effort as high fixed wages. We discuss implications of our results for conducting accounting research with online workers. Data Availability: Contact the authors.

Animal Models and Alternatives in the Quality Control of Vaccines: Are In Vitro Methods or In Vivo Methods the Scientific Equivalent of the Emperor's New Clothes?

1995 ◽  
Vol 23 (1) ◽  
pp. 61-73
Author(s):  
Coenraad Hendriksen ◽  
Johan van der Gun
Keyword(s):  
Quality Control ◽  
Test Methods ◽  
In Vitro Test ◽  
Large Numbers ◽  
Alternative Approach ◽  
Inactivated Vaccines ◽  
Vitro Test

In the quality control of vaccine batches, the potency testing of inactivated vaccines is one of the areas requiring very large numbers of animals, which usually suffer significant distress as a result of the experimental procedures employed. This article deals with the potency testing of diphtheria and tetanus toxoids, two vaccines which are used extensively throughout the world. The relevance of the potency test prescribed by the European Pharmacopoeia monographs is questioned. The validity of the potency test as a model for the human response, the ability of the test to be standardised, and the relevance of the test in relation to the quality of the product are discussed. It is concluded that the potency test has only limited predictive value for the antitoxin responses to be expected in recipients of these toxoids. An alternative approach for estimating the potency of toxoid batches is discussed, in which a distinction is made between estimation of the immunogenic potency of the first few batches obtained from a seed lot and monitoring the consistency of the quality of subsequent batches. The use of animals is limited to the first few batches. Monitoring the consistency of the quality of subsequent batches is based on in vitro test methods. Factors which hamper the introduction and acceptance of the alternative approach are considered. Finally, proposals are made for replacement, reduction and/or refinement (the Three Rs) in the use of animals in the routine potency testing of toxoids.

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