An Introduction to Density Functional Theory
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An Introduction to Topology the Classification Theorem for Surfaces by E
An Introduction to Topology An Introduction to Topology The Classification theorem for Surfaces By E. C. Zeeman Introduction. The classification theorem is a beautiful example of geometric topology. Although it was discovered in the last century*, yet it manages to convey the spirit of present day research. The proof that we give here is elementary, and its is hoped more intuitive than that found in most textbooks, but in none the less rigorous. It is designed for readers who have never done any topology before. It is the sort of mathematics that could be taught in schools both to foster geometric intuition, and to counteract the present day alarming tendency to drop geometry. It is profound, and yet preserves a sense of fun. In Appendix 1 we explain how a deeper result can be proved if one has available the more sophisticated tools of analytic topology and algebraic topology. Examples. Before starting the theorem let us look at a few examples of surfaces. In any branch of mathematics it is always a good thing to start with examples, because they are the source of our intuition. All the following pictures are of surfaces in 3-dimensions. In example 1 by the word “sphere” we mean just the surface of the sphere, and not the inside. In fact in all the examples we mean just the surface and not the solid inside. 1. Sphere. 2. Torus (or inner tube). 3. Knotted torus. 4. Sphere with knotted torus bored through it. * Zeeman wrote this article in the mid-twentieth century. 1 An Introduction to Topology 5. -
Surface Physics I and II
Surface physics I and II Lectures: Mon 12-14 ,Wed 12-14 D116 Excercises: TBA Lecturer: Antti Kuronen, [email protected] Exercise assistant: Ane Lasa, [email protected] Course homepage: http://www.physics.helsinki.fi/courses/s/pintafysiikka/ Objectives ● To study properties of surfaces of solid materials. ● The relationship between the composition and morphology of the surface and its mechanical, chemical and electronic properties will be dealt with. ● Technologically important field of surface and thin film growth will also be covered. Surface physics I 2012: 1. Introduction 1 Surface physics I and II ● Course in two parts ● Surface physics I (SPI) (530202) ● Period III, 5 ECTS points ● Basics of surface physics ● Surface physics II (SPII) (530169) ● Period IV, 5 ECTS points ● 'Special' topics in surface science ● Surface and thin film growth ● Nanosystems ● Computational methods in surface science ● You can take only SPI or both SPI and SPII Surface physics I 2012: 1. Introduction 2 How to pass ● Both courses: ● Final exam 50% ● Exercises 50% ● Exercises ● Return by ● email to [email protected] or ● on paper to course box on the 2nd floor of Physicum ● Return by (TBA) Surface physics I 2012: 1. Introduction 3 Table of contents ● Surface physics I ● Introduction: What is a surface? Why is it important? Basic concepts. ● Surface structure: Thermodynamics of surfaces. Atomic and electronic structure. ● Experimental methods for surface characterization: Composition, morphology, electronic properties. ● Surface physics II ● Theoretical and computational methods in surface science: Analytical models, Monte Carlo and molecular dynamics sumilations. ● Surface growth: Adsorption, desorption, surface diffusion. ● Thin film growth: Homoepitaxy, heteroepitaxy, nanostructures. -
Surface Water
Chapter 5 SURFACE WATER Surface water originates mostly from rainfall and is a mixture of surface run-off and ground water. It includes larges rivers, ponds and lakes, and the small upland streams which may originate from springs and collect the run-off from the watersheds. The quantity of run-off depends upon a large number of factors, the most important of which are the amount and intensity of rainfall, the climate and vegetation and, also, the geological, geographi- cal, and topographical features of the area under consideration. It varies widely, from about 20 % in arid and sandy areas where the rainfall is scarce to more than 50% in rocky regions in which the annual rainfall is heavy. Of the remaining portion of the rainfall. some of the water percolates into the ground (see "Ground water", page 57), and the rest is lost by evaporation, transpiration and absorption. The quality of surface water is governed by its content of living organisms and by the amounts of mineral and organic matter which it may have picked up in the course of its formation. As rain falls through the atmo- sphere, it collects dust and absorbs oxygen and carbon dioxide from the air. While flowing over the ground, surface water collects silt and particles of organic matter, some of which will ultimately go into solution. It also picks up more carbon dioxide from the vegetation and micro-organisms and bacteria from the topsoil and from decaying matter. On inhabited watersheds, pollution may include faecal material and pathogenic organisms, as well as other human and industrial wastes which have not been properly disposed of. -
3D Modeling: Surfaces
CS 430/536 Computer Graphics I Overview • 3D model representations 3D Modeling: • Mesh formats Surfaces • Bicubic surfaces • Bezier surfaces Week 8, Lecture 16 • Normals to surfaces David Breen, William Regli and Maxim Peysakhov • Direct surface rendering Geometric and Intelligent Computing Laboratory Department of Computer Science Drexel University 1 2 http://gicl.cs.drexel.edu 1994 Foley/VanDam/Finer/Huges/Phillips ICG 3D Modeling Representing 3D Objects • 3D Representations • Exact • Approximate – Wireframe models – Surface Models – Wireframe – Facet / Mesh – Solid Models – Parametric • Just surfaces – Meshes and Polygon soups – Voxel/Volume models Surface – Voxel – Decomposition-based – Solid Model • Volume info • Octrees, voxels • CSG • Modeling in 3D – Constructive Solid Geometry (CSG), • BRep Breps and feature-based • Implicit Solid Modeling 3 4 Negatives when Representing 3D Objects Representing 3D Objects • Exact • Approximate • Exact • Approximate – Complex data structures – Lossy – Precise model of – A discretization of – Expensive algorithms – Data structure sizes can object topology the 3D object – Wide variety of formats, get HUGE, if you want each with subtle nuances good fidelity – Mathematically – Use simple – Hard to acquire data – Easy to break (i.e. cracks represent all primitives to – Translation required for can appear) rendering – Not good for certain geometry model topology applications • Lots of interpolation and and geometry guess work 5 6 1 Positives when Exact Representations Representing 3D Objects • Exact -
Surface Topology
2 Surface topology 2.1 Classification of surfaces In this second introductory chapter, we change direction completely. We dis- cuss the topological classification of surfaces, and outline one approach to a proof. Our treatment here is almost entirely informal; we do not even define precisely what we mean by a ‘surface’. (Definitions will be found in the following chapter.) However, with the aid of some more sophisticated technical language, it not too hard to turn our informal account into a precise proof. The reasons for including this material here are, first, that it gives a counterweight to the previous chapter: the two together illustrate two themes—complex analysis and topology—which run through the study of Riemann surfaces. And, second, that we are able to introduce some more advanced ideas that will be taken up later in the book. The statement of the classification of closed surfaces is probably well known to many readers. We write down two families of surfaces g, h for integers g ≥ 0, h ≥ 1. 2 2 The surface 0 is the 2-sphere S . The surface 1 is the 2-torus T .For g ≥ 2, we define the surface g by taking the ‘connected sum’ of g copies of the torus. In general, if X and Y are (connected) surfaces, the connected sum XY is a surface constructed as follows (Figure 2.1). We choose small discs DX in X and DY in Y and cut them out to get a pair of ‘surfaces-with- boundaries’, coresponding to the circle boundaries of DX and DY. -
Density Functional Theory
Density Functional Theory Fundamentals Video V.i Density Functional Theory: New Developments Donald G. Truhlar Department of Chemistry, University of Minnesota Support: AFOSR, NSF, EMSL Why is electronic structure theory important? Most of the information we want to know about chemistry is in the electron density and electronic energy. dipole moment, Born-Oppenheimer charge distribution, approximation 1927 ... potential energy surface molecular geometry barrier heights bond energies spectra How do we calculate the electronic structure? Example: electronic structure of benzene (42 electrons) Erwin Schrödinger 1925 — wave function theory All the information is contained in the wave function, an antisymmetric function of 126 coordinates and 42 electronic spin components. Theoretical Musings! ● Ψ is complicated. ● Difficult to interpret. ● Can we simplify things? 1/2 ● Ψ has strange units: (prob. density) , ● Can we not use a physical observable? ● What particular physical observable is useful? ● Physical observable that allows us to construct the Hamiltonian a priori. How do we calculate the electronic structure? Example: electronic structure of benzene (42 electrons) Erwin Schrödinger 1925 — wave function theory All the information is contained in the wave function, an antisymmetric function of 126 coordinates and 42 electronic spin components. Pierre Hohenberg and Walter Kohn 1964 — density functional theory All the information is contained in the density, a simple function of 3 coordinates. Electronic structure (continued) Erwin Schrödinger -
Differential Geometry of Curves and Surfaces 3
DIFFERENTIAL GEOMETRY OF CURVES AND SURFACES 3. Regular Surfaces 3.1. The definition of a regular surface. Examples. The notion of surface we are going to deal with in our course can be intuitively understood as the object obtained by a potter full of phantasy who takes several pieces of clay, flatten them on a table, then models of each of them arbitrarily strange looking pots, and finally glue them together and flatten the possible edges and corners. The resulting object is, formally speaking, a subset of the three dimensional space R3. Here is the rigorous definition of a surface. Definition 3.1.1. A subset S ⊂ R3 is a1 regular surface if for any point P in S one can find an open subspace U ⊂ R2 and a map ϕ : U → S of the form ϕ(u, v)=(x(u, v),y(u, v), z(u, v)), for (u, v) ∈ U with the following properties: 1. The function ϕ is differentiable, in the sense that the components x(u, v), y(u, v) and z(u, v) have partial derivatives of any order. 2 3 2. For any Q in U, the differential map d(ϕ)Q : R → R is (linear and) injective. 3. There exists an open subspace V ⊂ R3 which contains P such that ϕ(U) = V ∩ S and moreover, ϕ : U → V ∩ S is a homeomorphism2. The pair (U, ϕ) is called a local parametrization, or a chart, or a local coordinate system around P . Conditions 1 and 2 say that (U, ϕ) is a regular patch. -
Electron Density Functions for Simple Molecules (Chemical Bonding/Excited States) RALPH G
Proc. Natl. Acad. Sci. USA Vol. 77, No. 4, pp. 1725-1727, April 1980 Chemistry Electron density functions for simple molecules (chemical bonding/excited states) RALPH G. PEARSON AND WILLIAM E. PALKE Department of Chemistry, University of California, Santa Barbara, California 93106 Contributed by Ralph G. Pearson, January 8, 1980 ABSTRACT Trial electron density functions have some If each component of the charge density is centered on a conceptual and computational advantages over wave functions. single point, the calculation of the potential energy is made The properties of some simple density functions for H+2 and H2 are examined. It appears that for a diatomic molecule a good much easier. However, the kinetic energy is often difficult to density function would be given by p = N(A2 + B2), in which calculate for densities containing several one-center terms. For A and B are short sums of s, p, d, etc. orbitals centered on each a wave function that is composed of one orbital, the kinetic nucleus. Some examples are also given for electron densities that energy can be written in terms of the electron density as are appropriate for excited states. T = 1/8 (VP)2dr [5] Primarily because of the work of Hohenberg, Kohn, and Sham p (1, 2), there has been great interest in studying quantum me- and in most cases this integral was evaluated numerically in chanical problems by using the electron density function rather cylindrical coordinates. The X integral was trivial in every case, than the wave function as a means of approach. Examples of and the z and r integrations were carried out via two-dimen- the use of the electron density include studies of chemical sional Gaussian bonding in molecules (3, 4), solid state properties (5), inter- quadrature. -
Mostly Surfaces
Mostly Surfaces Richard Evan Schwartz ∗ August 21, 2011 Abstract This is an unformatted version of my book Mostly Surfaces, which is Volume 60 in the A.M.S. Student Library series. This book has the same content as the published version, but the arrangement of some of the text and equations here is not as nice, and there is no index. Preface This book is based on notes I wrote when teaching an undergraduate seminar on surfaces at Brown University in 2005. Each week I wrote up notes on a different topic. Basically, I told the students about many of the great things I have learned about surfaces over the years. I tried to do things in as direct a fashion as possible, favoring concrete results over a buildup of theory. Originally, I had written 14 chapters, but later I added 9 more chapters so as to make a more substantial book. Each chapter has its own set of exercises. The exercises are embedded within the text. Most of the exercises are fairly routine, and advance the arguments being developed, but I tried to put a few challenging problems in each batch. If you are willing to accept some results on faith, it should be possible for you to understand the material without working the exercises. However, you will get much more out of the book if you do the exercises. The central object in the book is a surface. I discuss surfaces from many points of view: as metric spaces, triangulated surfaces, hyperbolic surfaces, ∗ Supported by N.S.F. -
Chemistry 1000 Lecture 8: Multielectron Atoms
Chemistry 1000 Lecture 8: Multielectron atoms Marc R. Roussel September 14, 2018 Marc R. Roussel Multielectron atoms September 14, 2018 1 / 23 Spin Spin Spin (with associated quantum number s) is a type of angular momentum attached to a particle. Every particle of the same kind (e.g. every electron) has the same value of s. Two types of particles: Fermions: s is a half integer 1 Examples: electrons, protons, neutrons (s = 2 ) Bosons: s is an integer Example: photons (s = 1) Marc R. Roussel Multielectron atoms September 14, 2018 2 / 23 Spin Spin magnetic quantum number All types of angular momentum obey similar rules. There is a spin magnetic quantum number ms which gives the z component of the spin angular momentum vector: Sz = ms ~ The value of ms can be −s; −s + 1;:::; s. 1 1 1 For electrons, s = 2 so ms can only take the values − 2 or 2 . Marc R. Roussel Multielectron atoms September 14, 2018 3 / 23 Spin Stern-Gerlach experiment How do we know that electrons (e.g.) have spin? Source: Theresa Knott, Wikimedia Commons, http://en.wikipedia.org/wiki/File:Stern-Gerlach_experiment.PNG Marc R. Roussel Multielectron atoms September 14, 2018 4 / 23 Spin Pauli exclusion principle No two fermions can share a set of quantum numbers. Marc R. Roussel Multielectron atoms September 14, 2018 5 / 23 Multielectron atoms Multielectron atoms Electrons occupy orbitals similar (in shape and angular momentum) to those of hydrogen. Same orbital names used, e.g. 1s, 2px , etc. The number of orbitals of each type is still set by the number of possible values of m`, so e.g. -
Basics of the Differential Geometry of Surfaces
Chapter 20 Basics of the Differential Geometry of Surfaces 20.1 Introduction The purpose of this chapter is to introduce the reader to some elementary concepts of the differential geometry of surfaces. Our goal is rather modest: We simply want to introduce the concepts needed to understand the notion of Gaussian curvature, mean curvature, principal curvatures, and geodesic lines. Almost all of the material presented in this chapter is based on lectures given by Eugenio Calabi in an upper undergraduate differential geometry course offered in the fall of 1994. Most of the topics covered in this course have been included, except a presentation of the global Gauss–Bonnet–Hopf theorem, some material on special coordinate systems, and Hilbert’s theorem on surfaces of constant negative curvature. What is a surface? A precise answer cannot really be given without introducing the concept of a manifold. An informal answer is to say that a surface is a set of points in R3 such that for every point p on the surface there is a small (perhaps very small) neighborhood U of p that is continuously deformable into a little flat open disk. Thus, a surface should really have some topology. Also,locally,unlessthe point p is “singular,” the surface looks like a plane. Properties of surfaces can be classified into local properties and global prop- erties.Intheolderliterature,thestudyoflocalpropertieswascalled geometry in the small,andthestudyofglobalpropertieswascalledgeometry in the large.Lo- cal properties are the properties that hold in a small neighborhood of a point on a surface. Curvature is a local property. Local properties canbestudiedmoreconve- niently by assuming that the surface is parametrized locally. -
Surface Details
Surface Details ✫ Incorp orate ne details in the scene. ✫ Mo deling with p olygons is impractical. ✫ Map an image texture/pattern on the surface Catmull, 1974; Blin & Newell, 1976. ✫ Texture map Mo dels patterns, rough surfaces, 3D e ects. ✫ Solid textures 3D textures to mo del wood grain, stains, marble, etc. ✫ Bump mapping Displace normals to create shading e ects. ✫ Environment mapping Re ections of environment on shiny surfaces. ✫ Displacement mapping Perturb the p osition of some pixels. CPS124, 296: Computer Graphics Surface Details Page 1 Texture Maps ✫ Maps an image on a surface. ✫ Each element is called texel. ✫ Textures are xed patterns, pro cedurally gen- erated, or digitized images. CPS124, 296: Computer Graphics Surface Details Page 2 Texture Maps ✫ Texture map has its own co ordinate system; st-co ordinate system. ✫ Surface has its own co ordinate system; uv -co ordinates. ✫ Pixels are referenced in the window co ordinate system Cartesian co ordinates. Texture Space Object Space Image Space (s,t) (u,v) (x,y) CPS124, 296: Computer Graphics Surface Details Page 3 Texture Maps v u y xs t s x ys z y xs t s x ys z CPS124, 296: Computer Graphics Surface Details Page 4 Texture Mapping CPS124, 296: Computer Graphics Surface Details Page 5 Texture Mapping Forward mapping: Texture scanning ✫ Map texture pattern to the ob ject space. u = f s; t = a s + b t + c; u u u v = f s; t = a s + b t + c: v v v ✫ Map ob ject space to window co ordinate sys- tem. Use mo delview/pro jection transformations.