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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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On the evaluation of the cofactors occurring in the matrix elements between multiply-excited determinantal wavefunctions of non-orthogonal orbitals
Giuseppe Figari,Valerio Magnasco +1 more
TL;DR: In this article, Hayes and Stone modified Lowdin's formulae for the matrix elements of one-and two-electron operators between determinantal wavefunctions of non-orthogonal spin-orbitals for the case of n-excitations from a reference determinant.
Journal ArticleDOI
Time-dependent density-functional theory method in the electron nuclear dynamics framework
TL;DR: In this article, a time-dependent density-functional theory (DFT) dynamics method in the electron nuclear dynamics (END) framework is presented, which treats simultaneously the nuclei and electrons of a system without utilizing predetermined potential energy surfaces.
Journal ArticleDOI
Electron localization function for two-dimensional systems
TL;DR: In this paper, the concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems, and the topological properties of the ELF in two dimensions are considerably simpler than in molecules studied previously.
Book ChapterDOI
Extension of Coupled Cluster Methodology to Open Shells: State Universal Approach
TL;DR: In this article, the authors apply the single-reference coupled-cluster (CC) approach to the multi-reference (MR) case and compare the performance at both linear and non-linear levels of approximation, nature and multiplicity of MR-CC solutions.
Journal ArticleDOI
Group functions approach based on the combination of strictly local geminals and molecular orbitals
TL;DR: The SLG/SCF approach as discussed by the authors is based on the general group function approach combining different descriptions for different electron groups: essentially local two-electron ones are described by locally determined strictly local geminals, while those with other numbers of electrons are described in the one-county approximation.