Electronic Structure Calculations for Solids and Molecules: Theory and Computational MethodsElectronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field. |
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Electronic Structure Calculations for Solids and Molecules: Theory and ... Jorge Kohanoff No preview available - 2006 |
Common terms and phrases
additional angular approach approximation atomic basis functions basis set becomes bond calculations called cell centered charge coefficients components computational condition configuration consider constructed contribution convergence core correction correlation corresponding Coulomb cutoff density depends derivatives described determined distribution dynamics effective eigenvalues electronic electronic density energy equation et al exact exchange exchange-correlation excited expansion expression fact factor field forces given ground Hamiltonian Hartree–Fock important included integrals interaction introduced involves iterative kinetic Kohn–Sham limit linear matrix elements metals method minimization molecular molecules non-local nuclear obtained one-electron operator orbitals original overlap parameters periodic perturbation Phys possible potential problem procedure properties proposed pseudopotential quantum quantum mechanics reason reference region represent respect retained scheme self-consistent solid solution solving space spheres spherical structure surface theory usually valence values vectors wave function written
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Page 308 - A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields, J.
Page 215 - Ab initio multicenter tight-binding model for molecular dynamics simulations and other applications in covalent systems.
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