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VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implement...
Leon Festinger's theory of cognitive dissonance has been widely recognized for its important and influential concepts in areas of motivation and social psychology. The theory of...
This paper describes a number of applications of the 'k-means', a procedure for classifying a random sample of points in E sub N. The procedure consists of starting with k group...
Suppose x is an unknown vector in Ropf <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">m</sup> (a digital image or signal); we pla...
This tutorial provides an overview of the basic theory of hidden Markov models (HMMs) as originated by L.E. Baum and T. Petrie (1966) and gives practical details on methods of i...
A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...
"Michel Foucault has become famous for a series of books that have permanently altered our understanding of many institutions of Western society. He analyzed mental institutions...
Nos\'e has modified Newtonian dynamics so as to reproduce both the canonical and the isothermal-isobaric probability densities in the phase space of an N-body system. He did thi...
The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural ex...
Atherosclerosis is an inflammatory disease. Because high plasma concentrations of cholesterol, in particular those of low-density lipoprotein (LDL) cholesterol, are one of the p...
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...