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Methods of molecular quantum mechanics
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In this article, a survey of many-electron wavefunctions spin and permutation symmetry is presented, including the Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties Dynamic properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts RelativisticAbstract:
Introductory Survey Mathematical Methods Many-Electron Wavefunctions Spin and Permutation Symmetry Digression: The Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts Relativistic Terms in the Hamiltonian References Indexread more
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Ab initio Green's function formalism for band structures
TL;DR: In this paper, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation, based on the algebraic diagrammatic construction scheme for the self-energy which is formulated for crystal orbitals (CO-ADC).
Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
TL;DR: The EOM-CC approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism as discussed by the authors.
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The prediction of metastable impact electronic spectra (MIES): perfect and defective MgO(001) surfaces by state-of-the-art methods
TL;DR: In this article, the authors re-examine the theory of metastable impact electron spectroscopy (MIES) in its application to insulating surfaces and propose a method based on a static approach to predict Auger de-excitation (AD) rates of He∗(1s2s) projectiles.
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DENPOL: a new program to determine electron densities of polypeptides using extremely localized molecular orbitals
Maurizio Sironi,Michela Ghitti,Alessandro Genoni,Alessandro Genoni,Giorgio Saladino,Stefano Pieraccini +5 more
TL;DR: In this article, a new method to compute high-quality electron densities of polypeptides is proposed based on the transferability properties of extremely localized molecular orbitals, which can be used to describe with great accuracy the different functional groups of a molecule.