Electronic Structure Calculations for Solids and Molecules - Kohanoff, Jorge
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This graduate textbook describes the main theoretical approaches and computational techniques for studying the behavior of electrons in molecules and solids, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the theoretical approaches to calculating electronic structures, including density-functional theory and chemical methods based on Hartree-Fock theory. The latter part discusses different practical methods used to solve the electronic structure problem computationally, for both approaches. Adopting a unique and open approach, this…mehr

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Produktbeschreibung
This graduate textbook describes the main theoretical approaches and computational techniques for studying the behavior of electrons in molecules and solids, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the theoretical approaches to calculating electronic structures, including density-functional theory and chemical methods based on Hartree-Fock theory. The latter part discusses different practical methods used to solve the electronic structure problem computationally, for both approaches. Adopting a unique and open approach, this book will be ideal for graduate students in physics and chemistry.
Autorenporträt
Jorge Kohanoff is Reader in Applied Mathematics and Theoretical Physics at Queen's University Belfast. He has contributed to computational methods and applications in electronic structure, statistical mechanics and Car-Parrinello molecular dynamics simulations.