Modern Methods and Algorithms of Quantum Chemistry
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Modern Methods and Algorithms of Quantum Chemistry
Modern Methods and Algorithms of Quantum Chemistry
This
book covers the following topics: Density functional theory, Ab initio molecular
dynamics, Post-Hartree-Fock methods, Molecular properties, Heavy-element
chemistry, Linear scaling approaches, Semiempirical and hybrid methods, Parallel
programming models and tools, Numerical techniques and automatic
differentiation, Industrial applications.
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.
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.
This note covers the following topics: Atoms and Photons, Waves and
Particles, Quantum Mechanics of Some Simple Systems, Principles of Quantum
Mechanics, Harmonic Oscillator, Angular Momentum, Hydrogen Atom, Helium Atom,
Atomic Structure & the Periodic Law, Molecular Orbital Theory, Molecular
Symmetry, Molecular Spectroscopy, Nuclear Magnetic Resonance.
This lecture note covers topics in time-dependent quantum
mechanics, spectroscopy, and relaxation, with an emphasis on descriptions
applicable to condensed phase problems and a statistical description of
ensembles.
This note covers the following topics: Motivation for Quantum
Mechanics, The Schrodinger Equation, Postulates of Quantum Mechanics, Some
Analytically Soluble Problems, Approximate Methods, Molecular Quantum Mechanics,
Solving the Electronic Eigenvalue Problem.
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.
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.