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Lecture# Hartree-Fock Equations: Derivation and Solutions

Description

This lecture covers the derivation of the Hartree-Fock equations, focusing on the self-interaction-free Hartree-Fock method, the Fock equation, and the Roothaan equations. It explains the iterative process to find the Hartree-Fock wavefunction and the matrix form of the Roothaan equations.

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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 perturbat

Related concepts (31)

In quantum mechanics, a Fock state or number state is a quantum state that is an element of a Fock space with a well-defined number of particles (or quanta). These states are named after the Soviet physicist Vladimir Fock. Fock states play an important role in the second quantization formulation of quantum mechanics. The particle representation was first treated in detail by Paul Dirac for bosons and by Pascual Jordan and Eugene Wigner for fermions.

In mathematics, a triangular matrix is a special kind of square matrix. A square matrix is called if all the entries above the main diagonal are zero. Similarly, a square matrix is called if all the entries below the main diagonal are zero. Because matrix equations with triangular matrices are easier to solve, they are very important in numerical analysis. By the LU decomposition algorithm, an invertible matrix may be written as the product of a lower triangular matrix L and an upper triangular matrix U if and only if all its leading principal minors are non-zero.

In linear algebra, a diagonal matrix is a matrix in which the entries outside the main diagonal are all zero; the term usually refers to square matrices. Elements of the main diagonal can either be zero or nonzero. An example of a 2×2 diagonal matrix is , while an example of a 3×3 diagonal matrix is. An identity matrix of any size, or any multiple of it (a scalar matrix), is a diagonal matrix. A diagonal matrix is sometimes called a scaling matrix, since matrix multiplication with it results in changing scale (size).

In mathematics, a matrix (plural matrices) is a rectangular array or table of numbers, symbols, or expressions, arranged in rows and columns, which is used to represent a mathematical object or a property of such an object. For example, is a matrix with two rows and three columns. This is often referred to as a "two by three matrix", a " matrix", or a matrix of dimension . Without further specifications, matrices represent linear maps, and allow explicit computations in linear algebra.

In linear algebra, a Jordan normal form, also known as a Jordan canonical form (JCF), is an upper triangular matrix of a particular form called a Jordan matrix representing a linear operator on a finite-dimensional vector space with respect to some basis. Such a matrix has each non-zero off-diagonal entry equal to 1, immediately above the main diagonal (on the superdiagonal), and with identical diagonal entries to the left and below them. Let V be a vector space over a field K.

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