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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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Formulation of N - and υ-representable density functional theory. III: Excited states
TL;DR: In this paper, the local scaling transformation version of density functional theory is extended to the treatment of excited states, and the derivation of an Euler-Lagrange equation for the composite excited-state density is discussed.
Journal ArticleDOI
Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
TL;DR: It is shown that introduction of long-range HF exchange in TDDFT has a small but beneficial impact on the values of C6 coefficients, and it is confirmed that the present variant of range-separatedTDDFT is a reasonably accurate method even using only a LDA-type density functional and without adding an explicit treatment ofLong-range correlation.
Book
Hybrid Methods of Molecular Modeling
TL;DR: A brief overview of the general setting of the molecular modeling problem and the quantum mechanical and quantum chemical techniques can be found in this article, where a collection of computer-based tools of varying theoretical soundness are used to explain, and eventually predict, the properties of molecular systems on the basis of their composition, geometry and electronic structure.
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The valence bond calculations for conjugated hydrocarbons having 24-28 ?-electrons
Jian Wu,Yuansheng Jiang +1 more
TL;DR: In this article, a novel algorithm is introduced for coding all Slater determinants in the covalent space with conserved SZ, the z component of total spin S for a classical valence bond (VB) model.
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The Hopf algebra of identical, fermionic particle systems—Fundamental concepts and properties
TL;DR: The Hopf algebra structure of the fermionic Fock space is unravelled in this article, and the tools provided by the hopf algebra formalism are used to re-derive in a more straightforward fashion some known theorems and to open the way to natural generalizations of these results.