There are a variety of computational methods to choose from to solve almost any electronic structure problem in nanotechnology and biotechnology, including problems involving complex systems with hundreds of thousands of atoms. This book presents the best and most useful of these computational methods, carefully explaining each one’s strengths and weaknesses. Moreover, a broad range of practical applications are developed and then demonstrated with the use of detailed examples, helping you choose the best method for your particular needs.
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The Basic Workhorse, explores the use of density-functional theory (DFT) for performing electronic structure computations on ground and excited states of large biological, chemical, and physical systems.
Higher Accuracy Methods, presents methods that can be used when modern DFT approaches don’t work, including quantum Monte Carlo, coupled cluster calculations, and renormalized band-structure theory.
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