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Monte Carlo methods have been very prominent in computer simulation of various systems in physics, chemistry, biology, and materials science. This book focuses on the discussion and path-integral quantum Monte Carlo methods in many-body physics and provides a concise but complete introduction to the Metropolis algorithm and its applications in these two techniques. To explore the schemes in clarity, several quantum many-body systems are analysed and studied in detail. The book includes exercises to help digest the materials covered. It can be used as a tutorial to learn the discussion and path-integral Monte Carlo or a recipe for developing new research in the reader's own area. Two complete Java programs, one for the discussion Monte Carlo of 4He clusters on a graphite surface and the other for the path-integral Monte Carlo of cold atoms in a potential trap, are ready for download and adoption.

SCIENCE / Physics / Quantum Theory. --- Quantum Physics. --- Quantum Monte Carlo methods.

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The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrödinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the l

Monte Carlo method. --- Quantum chemistry. --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Artificial sampling --- Model sampling --- Monte Carlo simulation --- Monte Carlo simulation method --- Stochastic sampling --- Games of chance (Mathematics) --- Mathematical models --- Numerical analysis --- Numerical calculations --- Stochastic processes --- Quantum Monte Carlo methods. --- QMC methods --- QMC techniques --- Quantum Monte Carlo techniques --- Monte Carlo method --- Quantum statistics

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Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.

molecular dynamics simulations --- Classical and Quantum Monte Carlo methods --- ab-initio --- macromolecular complex --- Materials characterization --- Multiscale and Hierarchical modeling --- mechanical --- Electronic and optical properties of solids --- Carbon-based systems --- materials growth --- Density-functional

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This book of Molecules is dedicated to Professor John B. Goodenough (born July 25, 1922, Jena, Germany), an American physicist, who won the 2019 Nobel Prize for Chemistry for his work on developing lithium-ion batteries.

Research & information: general --- Chemistry --- Physical chemistry --- structure --- bonding --- physical properties --- collective or localized electrons --- exchange integral --- p-magnetism --- boron sub-oxide --- interstitial atoms --- DFT --- DOS --- ELF --- charge density plots --- bifunctional catalyst --- hybrid catalyst --- oxygen reduction reaction --- oxygen evolution reaction --- four-electron pathway --- lithium ionic conductor --- perovskite structure --- solid electrolyte --- oxide --- lithium-sulfur batteries --- tungsten oxide nanowire --- interlayer --- thiosulfate mediator --- Keywords: spin exchange --- magnetic orbitals --- ligand p-orbital tails --- M-L-M exchange --- M-L...L-M exchange --- α-CuV2O6 --- LiCuVO4 --- (CuCl)LaNb2O7 --- Cu3(CO3)2(OH)2 --- spin Hamiltonian --- magnetism --- energy-mapping analysis --- four-state method --- Green's function method --- magnetic ground state --- spin exchange --- magnetic anisotropy --- molecular anion --- MPS3 --- qualitative rules --- batteries --- positive electrode --- vanadium phosphates --- covalent vanadyl bond --- mixed anion --- density functional theory --- quantum Monte Carlo --- fast Li+ ion conductor --- Li-ion battery --- spinel --- solid-state battery --- cathode-electrolyte interface --- indigo carmine --- solid polymer electrolyte --- solid state battery --- LMP® technology --- organic battery --- layered oxide cathodes --- alkali-alkali interactions --- electronic structure --- Li diffusion --- defect engineering --- perovskite electrolyte --- lithium-ion battery --- migration pathway --- anisotropic response --- cathode --- polyanion --- high-voltage --- structure --- bonding --- physical properties --- collective or localized electrons --- exchange integral --- p-magnetism --- boron sub-oxide --- interstitial atoms --- DFT --- DOS --- ELF --- charge density plots --- bifunctional catalyst --- hybrid catalyst --- oxygen reduction reaction --- oxygen evolution reaction --- four-electron pathway --- lithium ionic conductor --- perovskite structure --- solid electrolyte --- oxide --- lithium-sulfur batteries --- tungsten oxide nanowire --- interlayer --- thiosulfate mediator --- Keywords: spin exchange --- magnetic orbitals --- ligand p-orbital tails --- M-L-M exchange --- M-L...L-M exchange --- α-CuV2O6 --- LiCuVO4 --- (CuCl)LaNb2O7 --- Cu3(CO3)2(OH)2 --- spin Hamiltonian --- magnetism --- energy-mapping analysis --- four-state method --- Green's function method --- magnetic ground state --- spin exchange --- magnetic anisotropy --- molecular anion --- MPS3 --- qualitative rules --- batteries --- positive electrode --- vanadium phosphates --- covalent vanadyl bond --- mixed anion --- density functional theory --- quantum Monte Carlo --- fast Li+ ion conductor --- Li-ion battery --- spinel --- solid-state battery --- cathode-electrolyte interface --- indigo carmine --- solid polymer electrolyte --- solid state battery --- LMP® technology --- organic battery --- layered oxide cathodes --- alkali-alkali interactions --- electronic structure --- Li diffusion --- defect engineering --- perovskite electrolyte --- lithium-ion battery --- migration pathway --- anisotropic response --- cathode --- polyanion --- high-voltage

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This book of Molecules is dedicated to Professor John B. Goodenough (born July 25, 1922, Jena, Germany), an American physicist, who won the 2019 Nobel Prize for Chemistry for his work on developing lithium-ion batteries.

Research & information: general --- Chemistry --- Physical chemistry --- structure --- bonding --- physical properties --- collective or localized electrons --- exchange integral --- p-magnetism --- boron sub-oxide --- interstitial atoms --- DFT --- DOS --- ELF --- charge density plots --- bifunctional catalyst --- hybrid catalyst --- oxygen reduction reaction --- oxygen evolution reaction --- four-electron pathway --- lithium ionic conductor --- perovskite structure --- solid electrolyte --- oxide --- lithium-sulfur batteries --- tungsten oxide nanowire --- interlayer --- thiosulfate mediator --- Keywords: spin exchange --- magnetic orbitals --- ligand p-orbital tails --- M–L–M exchange --- M–L…L–M exchange --- α-CuV2O6 --- LiCuVO4 --- (CuCl)LaNb2O7 --- Cu3(CO3)2(OH)2 --- spin Hamiltonian --- magnetism --- energy-mapping analysis --- four-state method --- Green’s function method --- magnetic ground state --- spin exchange --- magnetic anisotropy --- molecular anion --- MPS3 --- qualitative rules --- batteries --- positive electrode --- vanadium phosphates --- covalent vanadyl bond --- mixed anion --- density functional theory --- quantum Monte Carlo --- fast Li+ ion conductor --- Li-ion battery --- spinel --- solid-state battery --- cathode-electrolyte interface --- indigo carmine --- solid polymer electrolyte --- solid state battery --- LMP® technology --- organic battery --- layered oxide cathodes --- alkali–alkali interactions --- electronic structure --- Li diffusion --- defect engineering --- perovskite electrolyte --- lithium-ion battery --- migration pathway --- anisotropic response --- cathode --- polyanion --- high-voltage --- n/a --- M-L-M exchange --- M-L...L-M exchange --- Green's function method --- alkali-alkali interactions