jeudi 16 décembre 2021

PHYS5660 Semiconductor Physics and Devices (Download Area)

Front Matter
Assessment Modes - Contacts - Academic Honesty Announcement

Class Notes
Ch I - The Basics and What we are Interested in
Ch II - The Reciprocal Lattices
Ch III - Very Essential Quantum Mechanics - Much Less than necessary for the course
Ch IV Part 1 - Electronic Energy Bands - Basic Ideas [What is the Energy Band Problem] and Bloch Theorem
Ch IV Part 2 - Properties of Bloch Functions - Periodic BC - Allowed k-values in 1st BZ - Normalization - Eq for u-function
Ch IV Part 3 - Empty Lattice Approximation - Physical Picture of Band Formation - Plane Wave Expansions
Ch IV Part 4 - Nearly Free Electron Model of Band Formation
Ch IV Appendix A - Time-independent Non-degenerate and degenerate Perturbation Theories (physical sense of the formulas)
Ch V Part 1 - LCAO and TBM - Pictures of Atomic Orbitals
Ch V Part 2 - LCAO and TBM - Multi-electron Atoms and Related Ideas
Ch V Part 3 - LCAO for Bonding in Molecules - Empirical Approaches - Hybridization
Ch V Part 4 - Tight-Binding Model is LCAO extended to solids and the Wannier Functions
Ch VI Part 1 - Features in Semiconductor Energy Bands - Spin-orbit interaction - Key features in Si, Ge, GaAs bands
Ch VI Part 2 - k dot p approximation - Momentum Matrix Element - Luttinger basis functions - 2-band and Kane model - Si and Ge valence bands
Ch VI Part 3 - k dot p set up at general k-point - Si conduction band - Concept of Holes
Ch VI Part 4 - Wannier Theorem - Effective Mass Approximation - Force equation - Accerelation and Effective Mass Tensor
Ch VI Part 5 - Validity of Effective Mass Approximation - Envelope Function Approach - Refs
Ch VII Density of Electronic States near Band Edges (revised)
Ch VIII - Electronic Effects of Impurities(draft)
Ch IX Part 1 - Semiconductor Statistics - Fermi-Dirac distribution - Characteristic numbers - Classical approximations - Law of mass action
Ch IX Part 2 - Semiconductor Statistics - Intrinsic Semiconductors - Extrinic Semiconductors - Statistics of Impurities
Ch X Part 1 - Lattice Vibrations - Normal modes and dispersion relations
Ch X Part 2 - Each normal mode is an independent oscillator - what are phonons - what is quantizing a field
Ch X Part 3 (revised) - Excitations at Temperature T and Some consequences including anharmonic effects
Ch X Part 4 (revised) - Scattering of Phonons as probes of dispersions relation and Picture of Electron-phonon scattering
Ch X Part 5 - Optical branches in ionic crystals - Lattice optical properties in IR - polariton - remarks on SPP
Ch XI Part 1 (revised) - Essential Ideas in Electron Transport - The Conductivity Formula and Free-carrier absorption
Ch XI Part 2 (revised) - Temperature sensitivity of conductivity and Scatterings leads to Relaxation back to equilibrium
Ch XI Part 3 (revised) - Boltzmann Transport Equation - Relaxation Time Approximation - Linear Response idea - The Conductivity
Ch XI Part 4 (revised) - Non-trivial averaged relaxation time for (non-degenerate) semiconductors
Ch XI Part 5 - Revisiting the calculation of response - Validity of results - Diffusion and the Einstein Relation
Ch XI Part 6 (revised) - Discussion on Scattering Processes
Ch XII Part 1 - Optical Properties (Optical Coefficients - Kramers-Kronig relations - Lorzentz oscillators)
Ch XII Part 2 (revised) - Optical Properties (Interband Transitions - Direct allowed and forbidden transitions - Indirect Transitions)

Problem Sets
Problem Set 1 (due 30 Jan 2020)
Problem Set 1 [REVISED] (due 30 Jan 2021)
Problem Set 2 (due 24 Feb 2021)
Problem Set 3 (due 7 April 2021)

Solutions to Problem Sets
Solutions to problem set 1
Solutions to problem set 2
Solutions to problem set 3

About the Term Paper
PHYS 5660 Semiconductor Physics and Devices - Term Paper Guidelines

Supplementary Learning Materials - Basic Physical Principles

Back Matter

Other Learning Materials

http://app.phy.cuhk.edu.hk/course/2020-2021/2/phys5660/download/

lundi 20 septembre 2021

James F Harrison ( Emeritus Professor of Chemistry )

James F Harrison

Emeritus Professor of Chemistry

Chemistry Department

Michigan State University

East Lansing Michigan 48824

harrison@chemistry.msu.edu

Courses taught 1968-2103

Publications 1967-2017

Over the years I have taught many courses and the notes for a few of the topics discussed are collected below.

This first grouping includes some basic classical physics the understanding of which is vital for success in Advanced Physical Chemistry.

Electrostatics

Electrostatic potential & electric field due to a collection of point charges

Potential energy of a collection of N point charges

Potential energy of N point charges in an external potential

Multipole moments of a charge distribution

Multipole expansion of a charge distribution

Interaction energy between two disjoint charge distributions

Angular Momentum

Introduction

Orbital angular momentum operators

Angular momentum in a central field

Commutators

Eigenvalues and Eigenfunctions of Orbital Angular Momentum

Operator Derivation of Eigenvalue and Eigenfunctions

A spin ½ particle in a Central Potential

Coupling of Angular Momenta

Wigner or Clebsch-Gordon Coeffficients

Perturbation theory

Non-degenerate theory

Non-degenerate examples

Harmonic oscillator with a cubic perturbation

Harmonic oscillator in a constant electric field

Moller-Plesset second order theory

Degenerate theory

Hydrogen-like atoms/ions

Schrodinger equation

Center of Mass Separation

Energy and Structure of Wavefunctions

Radial Distribution Functions

Average values of rⁿ

Comparison with experiment

One-electron Atoms in an Electric Field

Ground state (Stark Effect, dipole & quadrupole polarizabilities)

Excited State (Stark Effect)

Spin-orbit Interaction

Form of the Hamiltonian

Angular and Radial Wave-functions

PerturbationTreatment (numerical results)

One-electron atoms in a magnetic field

More Relativistic Effects

Dirac equation for a one-electron atom

Pauli Hamiltonian and the Mass Velocity, Spin Orbit & Darwin Terms

First-order perturbation results using Pauli Hamiltonian

Exact Energy Eigenvalues of Dirac equation

Compilation

Hydrogen wavefunctions (1s-6h)

Hartree-Fock Theory

Introduction

General Equations

Unrestricted open-shell

Closed-shell

Restricted open-shell

Physical interpretation

Relationship between Hartree-Fock eigenvalues and the Energy

Matrix Hartree-Fock equations

Spin Contamination in UHF

Density Matrices, Natural Orbitals & Electron Density

Introduction

One and Two Particle Density Matrices-Definitions

One and Two Particle Density Matrices for Hartree-Fock wavefunctions

Electron Density and one Particle Density Matrix

Natural Orbitals and One Particle Density Matrix

Natural Orbitals for Heitler-London H2

Slater Determinants

Slater Determinants and Antisymmeteriizing Operator

Matrix Elements Between Slater Determinants (Slater-Condon Rules)

Spin and Many Electron Systems

One Electron Spin Operators

Many Electron Spin Operators

Two Electron Spin Eigenfunctions

Many Electron Spin Eigenfunctions

He and Two Electron Atoms

Introduction

Orbital Models

Hartree-Fock equations

Correlation Energy

Hylleraas Equation

https://www2.chemistry.msu.edu/faculty/harrison/

mercredi 15 septembre 2021

Fortran 90 and HPF Programs Related to the Book " An Introduction to Computational Physics "

Fortran 90 and HPF Programs Related to the Book

Book Title: An Introduction to Computational Physics
Author: Tao Pang
Publisher: Cambridge University Press
Publication Place: New York
Publication Date: September, 1997
ISBN's: 0-521-48143-0 (hardback); 0-521-48592-4 (paperback)
List Prices: $110 (hardback); $42.95 (paperback)
Other Info: 393 Pages; 7 x 10; 30 Line Diagrams; 5 Tables; 94 Exercises; Bibliography and Index

Please Note:

All the Fortran 90 programs listed here are corresponding to the Fortran 77 programs appeared in or related to the book. Several programs (as indicated) have appeared in the book, which are copyrighted by Cambridge University Press. Some changes are made in order to take advantage of Fortran 90.
No warranties, express or implied, are made for any materials at this site.

Chapter 1. Introduction

Program 1.1: One-dimensional motion under a harmonic force.

Chapter 2. Basic Numerical Methods

Program 2.1: Lagrange interpolation with the Aitken method.
Program 2.A: Lagrange interpolation with the upward/downward correction method.
Program 2.2: Orthogonal polynomials generator.
Program 2.3: Millikan experiment fit.
Program 2.B: Millikan experiment with a direct linear fit.
Program 2.4: Derivatives with the three-point formulas.
Program 2.5: Integration with the Simpson rule.
Program 2.6: Root Search with the bisection method.
Program 2.7: Root Search with the Newton method.
Program 2.8: Root Search with the secant method.
Program 2.9: Bond length of NaCl.
Program 2.10: Classical scattering.
Program 2.11: Uniform random number generator.
Program 2.12: Exponential random number generator.
Program 2.13: Gaussian random number generator.
Program 2.14: Two-dimensional percolation.

Chapter 3. Ordinary Differential Equations

Program 3.1: Simplest predictor-corrector scheme.
Program 3.2: Pendulum solved with the fourth order Runge-Kutta algorithm.
Program 3.3: Boundary-value problem solved with the shooting method.
Program 3.4: Simplest algorithm for the Sturm-Liouville equation.
Program 3.A: The Numerov algorithm from Eqs. (3.77)-(3.80).
Program 3.B: The Numerov algorithm from Eqs. (3.82)-(3.85).
Program 3.C: An application of Program 3.A.
Program 3.D: Eigenvalue problem of the 1D Schroedinger equation.

Chapter 4. Numerical Methods for Matrices

Program 4.1: The partial pivoting Gaussian elimination scheme.
Program 4.2: Determinant evaluated with the Gaussian elimination scheme.
Program 4.3: Linear equation set solved with the Gaussian elimination scheme.
Program 4.4: Matrix inversion with the Gaussian elimination scheme.
Program 4.5: Determinant polynomials generator.
Program 4.6: Random matrix generator.

Chapter 5. Spectral Analysis and Gaussian Quadrature

Program 5.1: Discrete Fourier transform.
Program 5.2: Fast Fourier transform.
Program 5.A: Power spectrum of a driven pendulum.
Program 5.3: Fast Fourier transform in two dimensions.
Program 5.4: The Legendre polynomials generator.
Program 5.5: The Bessel functions generator.

Chapter 6. Partial Differential Equations

Program 6.1: The bench problem.
Program 6.2: The relaxation scheme for one dimension.
Program 6.3: Ground water dynamics.
Program 6.4: The time-dependent temperature field.

Chapter 7. Molecular Dynamics

Program 7.1: Halley's comet studied with the Verlet algorithm.
Program 7.2: The Maxwell velocity distribution generator.

Chapter 8. Modeling Continuous Systems

Program 8.1: A simple example on finite element method.

Chapter 9. Monte Carlo Simulations

Program 9.1: An example with random sampling.
Program 9.2: An example with importance sampling.

Chapter 12. High-Performance Computing

Program 12.1: Polar coordinates to rectangular coordinates conversion (appeared in the book).
Program 12.2: Array examples in Fortran 90 (appeared in the book).
Program 12.3: Module examples in Fortran 90 (appeared in the book).
Program 12.4: HPF code for 2D Poisson equation with the relaxation scheme (appeared in the book).
Program 12.5: An example of communication in MPI environment (appeared in the book).
Program 12.6: An MPI program on evaluation of the Euler constant.

Fortran 77 Programs Related to the Book " An Introduction to Computational Physics "

Fortran 77 Programs Related to the Book

Please Note:

Most programs listed here have appeared in the book (as indicated), which are copyrighted by Cambridge University Press.
No warranties, express or implied, are made for any materials at this site.

Chapter 1. Introduction

Program 1.1: One-dimensional motion under a harmonic force (appeared in the book).

Chapter 2. Basic Numerical Methods

Program 2.1: Lagrange interpolation with the Aitken method (appeared in the book).
Program 2.A: Lagrange interpolation with the upward/downward correction method.
Program 2.2: Orthogonal polynomials generator (appeared in the book).
Program 2.3: Millikan experiment fit (appeared in the book).
Program 2.B: Millikan experiment with a direct linear fit.
Program 2.4: Derivatives with the three-point formulas (appeared in the book).
Program 2.5: Integration with the Simpson rule (appeared in the book).
Program 2.6: Root Search with the bisection method (appeared in the book).
Program 2.7: Root Search with the Newton method (appeared in the book).
Program 2.8: Root Search with the secant method (appeared in the book).
Program 2.9: Bond length of NaCl (appeared in the book).
Program 2.10: Classical scattering (appeared in the book).
Program 2.11: Uniform random number generator (appeared in the book).
Program 2.12: Exponential random number generator (appeared in the book).
Program 2.13: Gaussian random number generator (appeared in the book).
Program 2.14: Two-dimensional percolation (appeared in the book).

Chapter 3. Ordinary Differential Equations

Program 3.1: Simplest predictor-corrector scheme (appeared in the book).
Program 3.2: Pendulum solved with the fourth order Runge-Kutta algorithm (appeared in the book).
Program 3.3: Boundary-value problem solved with the shooting method (appeared in the book, with minor modifications).
Program 3.4: Simplest algorithm for the Sturm-Liouville equation (appeared in the book).
Program 3.A: The Numerov algorithm from Eqs. (3.77)-(3.80).
Program 3.B: The Numerov algorithm from Eqs. (3.82)-(3.85).
Program 3.C: An application of Program 3.A.
Program 3.D: Eigenvalue problem of the 1D Schroedinger equation.

Chapter 4. Numerical Methods for Matrices

Program 4.1: The partial pivoting Gaussian elimination scheme (appeared in the book).
Program 4.2: Determinant evaluated with the Gaussian elimination scheme (appeared in the book).
Program 4.3: Linear equation set solved with the Gaussian elimination scheme (appeared in the book).
Program 4.4: Matrix inversion with the Gaussian elimination scheme (appeared in the book).
Program 4.5: Determinant polynomials generator (appeared in the book).
Program 4.6: Random matrix generator (appeared in the book).

Chapter 5. Spectral Analysis and Gaussian Quadrature

Program 5.1: Discrete Fourier transform (appeared in the book).
Program 5.2: Fast Fourier transform (appeared in the book).
Program 5.A: Power spectrum of a driven pendulum.
Program 5.3: Fast Fourier transform in two dimensions (appeared in the book).
Program 5.4: The Legendre polynomials generator (appeared in the book).
Program 5.5: The Bessel functions generator (appeared in the book).

Chapter 6. Partial Differential Equations

Program 6.1: The bench problem (appeared in the book).
Program 6.2: The relaxation scheme for one dimension (appeared in the book).
Program 6.3: Ground water dynamics (appeared in the book).
Program 6.4: The time-dependent temperature field (appeared in the book).

Chapter 7. Molecular Dynamics

Program 7.1: Halley's comet studied with the Verlet algorithm (appeared in the book).
Program 7.2: The Maxwell velocity distribution generator (appeared in the book).

Chapter 8. Modeling Continuous Systems

Program 8.1: A simple example on finite element method (appeared in the book).

Chapter 9. Monte Carlo Simulations

Program 9.1: An example with random sampling (appeared in the book).
Program 9.2: An example with importance sampling (appeared in the book).

Chapter 12. High-Performance Computing

Program 12.5: An example of communication in MPI environment (appeared in the book).
Program 12.6: An MPI program on evaluation of the Euler constant (appeared in the book).

Computational Quantum Physics

Lecture: Prof. Matthias Troyer

Tuesday 9:45-11:30, HIT H 42

Download all documents (zip, 3.7 MB).

Exercise classes:

Assistant	Room	Time
Jan Gukelberger	HPV G 5	Tue 12:00 - 13:30
Michele Dolfi	HIT K 51	Tue 12:00 - 13:30

Credit requirement

You are expected to solve the weekly exercise sheets and submit the solution via email to one of the teaching assistants. Deadline for hand-ins: Sunday night of the week when the exercise was handed out. Submissions can be programmed in any programming language, but we recommend C++ or Python - if you submit in other languages, we may not be able to help you with technical problems. Figures are expected in PDF, EPS or PNG format.

Scripts

A printed version of the lecture script will be handed out at the beginning of every new chapter. Additionally, a digital version will be published here.

Exercises

Exercise 1 (PDF, 71 kB)

Exercise 2 (PDF, 109 kB)

Exercise 3 (PDF, 135 kB)

Exercise 4 (PDF, 126 kB)

Exercise 5 (PDF, 69 kB)

Exercise 6 (PDF, 106 kB)

Exercise 7 (PDF, 145 kB)

Exercise 8 (PDF, 105 kB)

Exercise 9 (PDF, 125 kB)

Exercise 10 (PDF, 68 kB)

Exercise 11 (PDF, 103 kB)

Exercise 12 (PDF, 105 kB)

Supplementary material

edskeleton.zip

Skeleton codes for sparse exact diagonalization (C++ and Python)

Solutions

Solutions of the exercises will be provided through the Subversion repository:

svn+ssh://USERNAME@login.phys.ethz.ch/home/dolfim/svnmain/cqp12

To access the repository you need a D-PHYS account. If you still don't have one, you can get one on the ISG website.
To see the content of the repository you first have to checkout a copy on your system:
```
svn co svn+ssh://USERNAME@login.phys.ethz.ch/home/dolfim/svnmain/cqp12
```
Afterwards you can synchronize with the last version with an update command:
```
svn up
```
Complete guide to SVN

https://edu.itp.phys.ethz.ch/fs12/cqp/

mardi 14 septembre 2021

FORTRAN90 Source Codes

allocatable_array_test
alpert_rule, a FORTRAN90 code which sets up an Alpert quadrature rule for functions which are regular, log(x) singular, or 1/sqrt(x) singular.
alpert_rule_test
analemma, a FORTRAN90 code which evaluates the equation of time, a formula for the difference between the uniform 24 hour day and the actual position of the sun, creating data files that can be plotted with gnuplot(), based on a C code by Brian Tung.
analemma_test
annulus_monte_carlo, a FORTRAN90 code which uses the Monte Carlo method to estimate the integral of a function over the interior of a circular annulus in 2D.
annulus_monte_carlo_test
annulus_rule, a FORTRAN90 code which computes a quadrature rule for estimating integrals of a function over the interior of a circular annulus in 2D.
annulus_rule_test
apportionment, a FORTRAN90 code which demonstrates some of the methods used or proposed for fairly assigning seats in the House of Representatives to each state;
apportionment_test
args, a FORTRAN90 code which reports the command line arguments of a FORTRAN90 code;
args_test
arpack, a FORTRAN90 code which computes eigenvalues for large matrices, by Richard Lehoucq, Danny Sorensen, Chao Yang;
arpack_test
atbash, a FORTRAN90 code which applies the Atbash substitution cipher to a string of text.
atbash_test
backtrack_binary_rc, a FORTRAN90 code which carries out a backtrack search for binary decisions, using reverse communication (RC).
backtrack_binary_rc_test
ball_grid, a FORTRAN90 code which computes grid points inside a 3D ball.
ball_grid_test
ball_integrals, a FORTRAN90 code which returns the exact value of the integral of any monomial over the interior of the unit ball in 3D.
ball_integrals_test
ball_monte_carlo, a FORTRAN90 code which applies a Monte Carlo method to estimate integrals of a function over the interior of the unit ball in 3D;
ball_monte_carlo_test
barycentric_interp_1d, a FORTRAN90 code which defines and evaluates the barycentric Lagrange polynomial p(x) which interpolates data, so that p(x(i)) = y(i). The barycentric approach means that very high degree polynomials can safely be used.

https://people.sc.fsu.edu/~jburkardt/f_src/f_src.html

Molecular Spectroscopy and Statistical Thermodynamics

people.stfx.ca - /dleaist/Chem332/C332 course notes/

[To Parent Directory]

  8/5/2021 10:58 AM       463735 C332_Introduction_2022.pdf
 8/20/2020  2:47 PM      3015270 C332_Part_1_H_like_atoms.pdf
 8/20/2020  5:19 PM       743323 C332_Part_2_multielectron_atoms.pdf
 8/20/2020  6:01 PM       550205 C332_Part_3_molecules_and_chemical_bonding.pdf
 8/21/2020  1:06 PM      1622746 C332_Part_4_multi_electron_molecules.pdf
 8/21/2020  1:26 PM      1514320 C332_Part_5_rotational_and_vibrational_spectroscopy.pdf
 8/21/2020  1:02 PM      1305150 C332_Part_6_electronic_spectroscopy.pdf
 8/21/2020  3:36 PM      4143796 C332_Part_7_molecular_statistics_and_the_Boltzmann_distribution.pdf
 8/21/2020  7:51 PM      3789785 C332_Part_8_statistical_thermodynamics.pdf

https://people.stfx.ca/dleaist/Chem332/C332%20course%20notes/