
 

This section contains free ebooks and guides on Quantum Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.




Introductory Quantum Chemistry by NPTELNPTELOnline  NA Pages  EnglishThis note covers the following
topics: Wave Paticle Duality, Standing Waves, Path Integrals and Schrodinger
Equation, Postulates, Separting Variables and Particle in a Box, Particle in a
boxtime dependent statesExpectations values and time dependent states.
 Quantum Chemistry by Mark S. GordonMark S. GordonOnline  NA Pages  EnglishThis note explains the following
topics: Introduction to Quantum Chemistry, Introduction to GAMESS, From
Schrodinger to HartreeFock, Basis Sets and Pseudopotentials, Density Functional
Theory, Introduction to MCSCF, Solvation Methods, Excited States Methods,
Composite Methods, Global Optimization and Coarse Graining.
 Advanced Quantum Chemistry by Patrik R. CallisPatrik R. CallisOnline  NA Pages  EnglishScope of
this note is to explain applications of quantum mechanics to manyelectron atoms
and molecules, concentrating on stationary and timedependent 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,
BornOppenheimer approximation, Integration of symmetry and group theory in the
context of quantum mechanics, Time dependent Schrodinger Equation, Time
Dependence of Probability Density, Atomcentered Density Matrix Propagation.
 Density Functional Theory and Quantum Chemistry Studies on dry and wet NaClvorgelegt
vonPDF  102 Pages  EnglishThis 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.
 Quantum Chemistry Introductory MaterialMark S. GordonOnline  NA Pages  EnglishThis note explains
theoretical background in Quantum Chemistry and also provides an Overview about
GAMESS Program and Applications.
 Quantum Chemistry Molecules for InnovationsTomofumi TadaOnline  212 Pages  EnglishThis
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.
 Quantum ComputationJohn PreskillOnline  NA Pages  EnglishThis note covers the
following topics: quantum information theory, quantum algorithms, and
quantum error correction.
 Undergraduate Quantum ChemistryJussi ElorantaPDF  388 Pages  EnglishThis 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.
 Lectures on Advanced Quantum MechanicsF. J. DysonOnline  149 Pages  EnglishThis book explains the following
topics: The Dirac Theory, Scattering Problems and Born Approximation, Field
Theory, Examples of Quantized Field Theories, Free Particle Scattering Problems,
General Theory of Free Particle Scattering and Scattering By a Static
Potential.
 Advanced Quantum ChemistryPekka ManninenPDF  124 Pages  EnglishThis book explains the following
topics: Manyelectron quantum mechanics, Exact and approximate wave functions,
The Hartree–Fock theory, Configuration interaction, Coupledcluster theory,
Basis sets and molecular integrals, Accounting for the effects of special
relativity, Second quantization and Performance of the electronicstructure
models.
 Introductory Quantum ChemistryProf. Victor S. BatistaPDF  220 Pages  EnglishMain 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.
 Quantum Chemistry IS.
M. BlinderOnline  NA Pages  EnglishThis 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.
 Computational Quantum ChemistryNAOnline  NA Pages  EnglishThis note provides a thorough grounding in
the main computational techniques used in modern quantum chemistry.
 Introductory Quantum Mechanics IProf.
Troy Van VoorhisOnline  NA Pages  EnglishThis 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.
 Quantum ChemistryHenry
Eyring, John Walter and George E. KimballOnline  410 Pages  EnglishThis 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.
 Introductory Quantum Mechanics IIProf.
Andrei TokmakoffOnline  NA Pages  EnglishThis lecture note covers topics in timedependent quantum
mechanics, spectroscopy, and relaxation, with an emphasis on descriptions
applicable to condensed phase problems and a statistical description of
ensembles.
 Nature of the Chemical BondWilliam
A. Goddard IIIPDF  300 Pages  EnglishThis 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.
 Chem1 Virtual Textbook  A Brief Review of Elementary Quantum Chemistry (PDF 50p)C. David
SherrillPDF  50 Pages  EnglishThis 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.
 Introduction to Electronic Structure TheoryC.
David SherrillOnline  NA Pages  EnglishThis 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
TwoElectron Integrals.
 On the Time Evolution of Wavefunctions in Quantum MechanicsC.
David SherrillOnline  NA Pages  EnglishThis 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.
 Introduction to Quantum Mechanics with Applications to ChemistryLinus
Pauling and Bright Wilson EOnline  NA Pages  EnglishThis note covers the following topics: Survey Of
Classical Mechanics, The Old Quantum Theory, The Schrodinger Wave Equation With
The Harmonic Oscillator As An Example, The Wave Equation For A System Of Point
Particles In Three Dimensions, The Hydrogen Atom, Perturbation Theory, The
Variation Method And Other Approximate Methods, The Rotation And Vibration Of
Molecules.
 Modern Methods and Algorithms of Quantum ChemistryJohannes GrotendorstPDF  638 Pages  EnglishThis
book covers the following topics: Density functional theory, Ab initio molecular
dynamics, PostHartreeFock methods, Molecular properties, Heavyelement
chemistry, Linear scaling approaches, Semiempirical and hybrid methods, Parallel
programming models and tools, Numerical techniques and automatic
differentiation, Industrial applications.









