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COMPUTER SIMULATIONS OF MOLECULES AND CONDENSED

MATTER


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    Sinopse

    This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research. Contents: Introduction to Computer Simulations of Molecules and Condensed Matter Quantum Chemistry Methods and Density-Functional Theory Pseudopotentials, Full Potential, and Basis Sets Many-Body Green's Function Theory and the GW Approximation Molecular Dynamics Extension of Molecular Dynamics, Enhanced Sampling and the Free-Energy Calculations Quantum Nuclear Effects Appendices: Useful Mathematical Relations Expansion of a Non-Local Function The Brillouin-Zone Integration The Frequency Integration References Acknowledgements Readership: Researchers in computational condensed matter physics. Key Features: Elaboration on a framework of concepts based on the authors' research experiences Illustrations of methods ranging from electronic structures to molecular dynamics Detailed explanation of the path-integral method

    Detalhes do Produto

      • Formato:  ePub
      • Subtítulo:  MATTER
      • Origem:  IMPORTADO
      • Editora: KOBO EDITIONS
      • Coleção:  Peking University-World Scientific Advanced Physic
      • Assunto: Ciências Exatas - Física
      • Idioma: INGLÊS
      • Ano de Edição: 2018
      • Ano:  2018
      • País de Produção: Canada
      • Código de Barras:  2020100359158
      • ISBN:  9789813230460

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