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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.
Author(s): Johannes Grotendorst
638 Pages 
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
Advanced Quantum Chemistry by Patrik R. Callis
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.
Author(s): Patrik R. Callis
NA Pages
Quantum Chemistry Molecules for Innovations
This book is devoted for the theoretical foundations and innovative applications in quantum chemistry. Topics covered includes: Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method, Composite Method Employing Pseudopotential at CCSD(T) Level, Quantum Chemical Calculations for some Isatin Thiosemicarbazones, Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA, Quantum Chemistry and Chemometrics Applied to Conformational Analysis, Charge Carrier Mobility in Phthalocyanines, Theoretical Study for High Energy Density Compounds from Cyclophosphazene.
Author(s): Tomofumi Tada
212 Pages
Undergraduate Quantum Chemistry
This book describes the following topics: Introduction to quantum mechanics, Quantum mechanics of atoms, Quantum mechanics of molecules, Symmetry, Optical spectroscopy, Electronic spectroscopy, Magnetic Resonance Spectroscopy.
Author(s): Jussi Eloranta
388 Pages
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.
Author(s): Pekka Manninen
124 Pages
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.
Author(s): S. M. Blinder
NA Pages
A Brief Review of Elementary Quantum Chemistry (PDF 50p)
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.
Author(s): C. David Sherrill
50 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
NA PagesAdvertisement
