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Numerical recipes
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This article is published in Computers in Physics.The article was published on 1990-10-01. It has received 17845 citations till now.read more
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Refinement of macromolecular structures by the maximum-likelihood method.
TL;DR: The likelihood function for macromolecular structures is extended to include prior phase information and experimental standard uncertainties and the results derived are consistently better than those obtained from least-squares refinement.
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The SIESTA method for ab initio order-N materials simulation
José M. Soler,Emilio Artacho,Julian D. Gale,Alberto García,Javier Junquera,Javier Junquera,Pablo Ordejón,Daniel Sánchez-Portal +7 more
TL;DR: In this paper, 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, was developed and implemented.
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On the variation of the initial mass function
TL;DR: In this paper, the uncertainty inherent in any observational estimate of the IMF is investigated by studying the scatter introduced by Poisson noise and the dynamical evolution of star clusters, and it is found that this apparent scatter reproduces quite well the observed scatter in power-law index determinations, thus defining the fundamental limit within which any true variation becomes undetectable.
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The weighted histogram analysis method for free-energy calculations on biomolecules. I: The method
TL;DR: The Weighted Histogram Analysis Method (WHAM) as mentioned in this paper is an extension of Ferrenberg and Swendsen's multiple histogram technique for complex biomolecular Hamiltonians.