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Lecture

Quantum Mechanics and Linear Algebra

In course

CH-353: Introduction to electronic structure methods

Repetition of the basic concepts of quantum mechanics and main numerical algorithms used for practical implementions. Basic principles of electronic structure methods:Hartree-Fock, many body perturbation theory, configuration interaction, coupled-cluster t ...

Description

This lecture covers the concepts of Hermitian and Unitary operators/matrices, their real number equivalents, and why the eigenvalues of a Hermitian operator are real. It also includes writing projection operators and completeness relations in a basis function.

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Instructor

Ursula Röthlisberger

U. Röthlisberger was born in Solothurn (Switzerland). In 1988 she made her diploma in Physical Chemistry in the group of Prof. Ernst Schumacher at the University of Berne (Switzerland). Her Ph.D. thesis was done in collaboration with Dr. Wanda Andreoni at the IBM Zurich Research Laboratory in Rüschlikon. After finishing her Ph.D in 1991 she spent some time as a postdoctoral research assistant at the IBM Research Lab. From 1992-1995 she was a postdoctoral research assistant in the group of Prof. Michael L. Klein at the University of Pennsylvania in Philadelphia (USA). In 1994 she was awarded an advanced researcher fellowship (Profil 2) from the Swiss National Science Foundation. Before starting her Profile 2-fellowship she spent another year as postdoctoral research assistant in the group of Prof. Michele Parrinello at the Max-Planck-Institute for Solid State Physics in Stuttgart, Germany. In 1996 she moved as Profile 2-fellow to the ETH in Zurich, hosted by the group of Prof. Wilfred F. van Gunsteren. In 1997 she became Assistant Professor of Computer-Aided Inorganic Chemistry at the ETH Zurich.

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Related concepts (32)

Self-adjoint operator

In mathematics, a self-adjoint operator on an infinite-dimensional complex vector space V with inner product (equivalently, a Hermitian operator in the finite-dimensional case) is a linear map A (from V to itself) that is its own adjoint. If V is finite-dimensional with a given orthonormal basis, this is equivalent to the condition that the matrix of A is a Hermitian matrix, i.e., equal to its conjugate transpose A^∗. By the finite-dimensional spectral theorem, V has an orthonormal basis such that the matrix of A relative to this basis is a diagonal matrix with entries in the real numbers.

Eigenvalues and eigenvectors

In linear algebra, an eigenvector (ˈaɪgənˌvɛktər) or characteristic vector of a linear transformation is a nonzero vector that changes at most by a constant factor when that linear transformation is applied to it. The corresponding eigenvalue, often represented by , is the multiplying factor. Geometrically, a transformation matrix rotates, stretches, or shears the vectors it acts upon. The eigenvectors for a linear transformation matrix are the set of vectors that are only stretched, with no rotation or shear.

Projection (linear algebra)

In linear algebra and functional analysis, a projection is a linear transformation from a vector space to itself (an endomorphism) such that . That is, whenever is applied twice to any vector, it gives the same result as if it were applied once (i.e. is idempotent). It leaves its unchanged. This definition of "projection" formalizes and generalizes the idea of graphical projection. One can also consider the effect of a projection on a geometrical object by examining the effect of the projection on points in the object.

Normal operator

In mathematics, especially functional analysis, a normal operator on a complex Hilbert space H is a continuous linear operator N : H → H that commutes with its hermitian adjoint N*, that is: NN* = NN. Normal operators are important because the spectral theorem holds for them. The class of normal operators is well understood. Examples of normal operators are unitary operators: N = N−1 Hermitian operators (i.e., self-adjoint operators): N* = N Skew-Hermitian operators: N* = −N positive operators: N = MM* for some M (so N is self-adjoint).

Linear algebra

Linear algebra is the branch of mathematics concerning linear equations such as: linear maps such as: and their representations in vector spaces and through matrices. Linear algebra is central to almost all areas of mathematics. For instance, linear algebra is fundamental in modern presentations of geometry, including for defining basic objects such as lines, planes and rotations. Also, functional analysis, a branch of mathematical analysis, may be viewed as the application of linear algebra to spaces of functions.

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