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Science/Engineering Statistical Mechanics, Third Edition
Science/Engineering Essentials of Toxic Chemical Risk: Science and Society
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Science/Engineering Reviews of Environmental Contamination and Toxicology 184 by George W. Ware
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Science/Engineering Méthodes mathématiques en chimie quantique. Une introduction
Posted on 2010-03-15
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More Eric Cancès, Claude Le Bris, Yvon Maday “Méthodes mathématiques en chimie quantique. Une introduction" Ce cours est une introduction à la modélisation mathématique et à l'analyse numérique pour la chimie moléculaire quantique, un champ peu connu des mathématiciens et pourtant riche en sujets d'investigation. Le point de vue choisi est celui du mathématicien appliqué. Le cours est construit de manière auto-consistante. Seules des notions de base en analyse fonctionnelle sont requises pour l'aborder. Les outils mathématiques plus élaborés sont introduits progressivement et les connaissances nécessaires en physique et en théorie spectrale sont regroupées dans des annexes. On présente d'abord les modèles les plus utilisés en pratique. Puis, on analyse ces modèles d'un point de vue mathématique (questions d'existence de solutions, d'unicité, ...). On introduit ensuite les différentes stratégies numériques employées pour la résolution pratique, et on fournit, quand ceci est possible, des éléments d'analyse numérique de ces méthodes. Les liens existants entre les modèles de la chimie moléculaire et des sujets connexes sont aussi explorés : modélisation de la phase liquide, physique de l'état cristallin, biologie, simulation des matériaux, ... Le cours peut aussi intéresser le chimiste ou le physicien curieux de comprendre les techniques mathématiques dont relèvent les modèles qu'il utilise, et de découvrir comment de telles techniques peuvent améliorer significativement l'efficacité et la qualité des simulations numériques. The book is an introduction to the mathematical modelling and the numerical analysis for computational quantum chemistry. The text is self-consistent: no particular familiarity with the subject nor the mathematical tools is required. Only a basic training in functional analysis is necessary. The models are introduced and discussed. They are analyzed mathematically. The numerical techniques are presented and, when possible, also analyzed. Topics closely related to molecular simulation are also addressed, such as solid state physics, liquid state physics, biology, and materials science. The book can also be useful for students and researchers of those fields, curious about the mathematical techniques and the numerical strategies. --- Want to thank - download from my links --- "
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