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Quantum chemistry

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Monte Carlo method --- Quantum chemistry --- Quantum theory

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Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in.

Statistical physics --- Quantum chemistry --- Artificial intelligence. Robotics. Simulation. Graphics

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The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry--a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics--emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.

Quantum chemistry --- History. --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Geschichte 1920-2006. --- SCIENCE, TECHNOLOGY & SOCIETY/History of Science --- SCIENCE, TECHNOLOGY & SOCIETY/History of Technology --- SCIENCE, TECHNOLOGY & SOCIETY/General --- History --- Quantum chemistry - History

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This book contains advanced subjects in solid state physics with emphasis on the theoretical exposition of various physical phenomena in solids using quantum theory, hence entitled "A modern course in the quantum theory of solids". The use of the adjective "modern" in the title is to reflect the fact that some of the new developments in condensed matter physics have been included in the book. The new developments contained in the book are mainly in experimental methods (inelastic neutron scattering and photoemission spectroscopy), in magnetic properties of solids (the itinerant magnetism, the

Chemical bonds. --- Quantum theory. --- Solid state physics. --- Physics --- Solids --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Mechanics --- Thermodynamics --- Bonds, Chemical --- Chemical structure --- Chemistry, Physical and theoretical --- Overlap integral --- Quantum chemistry --- Valence (Theoretical chemistry)