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Quantum Chemistry by Mark S. Gordon
This note explains the following topics: Introduction to Quantum Chemistry, Introduction to GAMESS, From Schrodinger to Hartree-Fock, Basis Sets and Pseudopotentials, Density Functional Theory, Introduction to MCSCF, Solvation Methods, Excited States Methods, Composite Methods, Global Optimization and Coarse Graining.
Author(s): Mark S. Gordon
NA Pages
Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl
This note covers the following topics: Theoretical Background, Bulk NaCl and NaCl(001), Monoatomic Steps on NaCl(001), Halogen Adatoms on Alkali Halide Surfaces, Towards a High Precision Estimate of the Adsorption Energy of Water on Salt, Hybrid xc Functionals for Water Adsorption on NaCl(001) and Electronic Structure Analysis.
Author(s): vorgelegt von
102 Pages
Quantum Chemistry Introductory Material
This note explains theoretical background in Quantum Chemistry and also provides an Overview about GAMESS Program and Applications.
Author(s): Mark S. Gordon
NA Pages
This note covers the following topics: quantum information theory, quantum algorithms, and quantum error correction.
Author(s): John Preskill
NA Pages
Introductory Quantum Chemistry
Main goal of this note is to introduce fundamental concepts of Quantum Mechanics with emphasis on Quantum Dynamics and its applications to the description of molecular systems and their inter actions with electromagnetic radiation.
Author(s): Prof. Victor S. Batista
220 Pages
This book covers the following topics: The Old Quantum Theory, Principles Of Classical Mechanics, Principles Op Quantum Mechanics, The Quantum Mechanics Of Some Simple Systems, The Hydrogen Atom, Atomic Structure, Group Theory, Electronic States Of Diatomic Molecules, Elements Op Quantum Statistical Mechanics, The Principles Of Molecular Spectroscopy.
Author(s): Henry Eyring, John Walter and George E. Kimball
410 Pages
Introduction to Electronic Structure Theory
This note covers the following topics: What is Electronic Structure Theory, Properties Predicted by Electronic Structure Theory, Postulates of Quantum Mechanics, Dirac Notation, Slater Determinants, Simplified Notation for the Hamiltonian, Matrix Elements of the Hamiltonian and One- and Two-Electron Integrals.
Author(s): C. David Sherrill
NA Pages
On the Time Evolution of Wavefunctions in Quantum Mechanics
This note covers the following topics: The Classical Coupled Mass Problem, Decoupling of Equations in Quantum Mechanics, Basis Functions in Coordinate Space, Matrix Version and Dirac Notation Version.
Author(s): C. David Sherrill
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