Open AccessBook
Methods of molecular quantum mechanics
Reads0
Chats0
TLDR
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
Citations
More filters
Journal ArticleDOI
The application of density functional, local orbitals, and scattering theory to quantum transport
TL;DR: In this paper, a density functional Hamiltonian and non-perturbative scattering theory for transport calculations is proposed, and the method is implemented using the local orbital basis, which is used to calculate the Green Functions of the semi-infinite leads.
Journal ArticleDOI
A new program for CI calculations in molecules
Sten Rettrap,C. R. Sarma +1 more
TL;DR: In this article, a program for CI calculations in molecules is presented based on the formalism developed in a recent note, and the usefulness of the program has been illustrated using some calculations.
Journal ArticleDOI
Off-diagonal long range order and essential phenomenological description of some properties of high-Tc cuprate superconductors
TL;DR: In this article, a phenomenological mean-field treatment of the repulsive electronic correlation model of high-Tc cuprate superconductors, valid at low doping and in weak magnetic fields, is presented.
Journal ArticleDOI
Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation
Jorge A. Morales,Buddhadev Maiti,Yun-An Yan,Kakha Tsereteli,Jennifer Laraque,Srirangam V. Addepalli,Christopher G. Myers +6 more
TL;DR: In this article, the results of an exhaustive study of H + ǫ+HC CH at E Lab = 30eV within the electron nuclear dynamics (END) and coherent state dynamics (CSD) theories are presented.