Scope of
this note is to explain applications of quantum mechanics to many-electron atoms
and molecules, concentrating on stationary and time-dependent electronic and
vibrational states. Topics covered includes: Need for quantum mechanics, Quantum
concepts and understanding quantum mechanics, Brief review of operators,
wavefunctions, and the Schrodinger equation with and without time, wavefunction
curvature, kinetic energy, and tunneling, Nodal properties of 3D wavefunctions
for various shapes, Physical relevance and the Rules of Quantum Mechanics,
Variation principle, linear variation method, and perturbation limit,
Born-Oppenheimer approximation, Integration of symmetry and group theory in the
context of quantum mechanics, Time dependent Schrodinger Equation, Time
Dependence of Probability Density, Atom-centered Density Matrix Propagation.
Scope of
this note is to explain applications of quantum mechanics to many-electron atoms
and molecules, concentrating on stationary and time-dependent electronic and
vibrational states. Topics covered includes: Need for quantum mechanics, Quantum
concepts and understanding quantum mechanics, Brief review of operators,
wavefunctions, and the Schrodinger equation with and without time, wavefunction
curvature, kinetic energy, and tunneling, Nodal properties of 3D wavefunctions
for various shapes, Physical relevance and the Rules of Quantum Mechanics,
Variation principle, linear variation method, and perturbation limit,
Born-Oppenheimer approximation, Integration of symmetry and group theory in the
context of quantum mechanics, Time dependent Schrodinger Equation, Time
Dependence of Probability Density, Atom-centered Density Matrix Propagation.
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 book explains the following
topics: Many-electron quantum mechanics, Exact and approximate wave functions,
The Hartree–Fock theory, Configuration interaction, Coupled-cluster theory,
Basis sets and molecular integrals, Accounting for the effects of special
relativity, Second quantization and Performance of the electronic-structure
models.
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.
This lecture note written by Prof. Troy Van Voorhis covers the
fundamental concepts of quantum mechanics: wave properties, uncertainty
principles, Schrodinger equation, and operator and matrix methods.
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 book explains the basic elements of quantum mechanics with
some treatment of the hydrogen atom, the harmonic oscillator, and angular
momentum. It will concentrate on the explanation of the structure and reactivity
of molecules using quantum mechanical ideas.
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.