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Electron structure methods

Many phenomena in solid-state physics can be understood by resort to energy band calculations. Conductivity trends, photoemission spectra, and optical properties can all be understood by examining the quantum states or energy bands of solids. In addition, electronic structure methods can be used to extract a wide variety of properties such as structural energies, mechanical properties and thennodynamic properties. [Pg.113]

PAW is a recent addition to the all-electron electronic structure methods whose accuracy appears to be similar to that of the general potential LAPW approach. The implementation of the molecular dynamics fonnalism enables easy stmcture optimization in this method. [Pg.2214]

Goedecker S 1999 Linear scaling electronic structure methods Rev. Mod. Phys. 71 1085... [Pg.2232]

Page M, Doubleday C and Mclver J W Jr 1990 Following steepest descent reaction paths. The use of higher energy derivatives with ab initio electronic structure methods J. Chem. Phys. 93 5634 and references therein... [Pg.2359]

Eoresman, J. B. Erisch A., 1996. Exploring Chemistry with Electronic Structure Methods 2nd ed. Gaussian Inc. Pittsburgh, PA. [Pg.335]

J. B. Foresman, JE. Frisch, Exploring Chemutry with Electronic Structure Methods Gaussian, Pittsburgh (1996). [Pg.29]

R. A. Albright, Orbital Interactions in Chemistry John Wiley Sons, New York (1998). A. R. Leach, Molecular Modelling Principles and Applications Longman, Essex (1996). J. B. Foresman, JE. Frisch, Exploring Chemistry with Electronic Structure Methods Gaussian, Pittsburgh (1996). [Pg.105]

D. F. Feller, MSRC Ah Initio Methods Benchmark Suite—A Measurement of Hardware and Software Performance in the Area of Electronic Structure Methods WA Battelle Pacific Northwest Labs, Richland (1993). [Pg.133]

Exploring Chemistry with Electronic Structure Methods... [Pg.3]

Electronic structure methods use the laws of quantum mechanics rather than classical physics as the basis for their computations. Quantum mechanics states that the energy and other related properties of a molecule may be obtained by solving the Schrodinger equation ... [Pg.5]

For any but the smallest systems, however, exact solutions to the Schrodinger equation are not computationally practical. Electronic structure methods are characterized by their various mathematical approximations to its solution. There are two major classes of electronic structure methods ... [Pg.5]

Gaussian offers the entire range of electronic structure methods. This work provides guidance and examples in using all of the most important of them. [Pg.6]

Recently, a third class of electronic structure methods have come into wide use density functional methods. These DFT methods are similar to ab initio methods in many ways. DFT calculations require about the same amount of computation resources as Hartree-Fock theory, the least expensive ab initio method. [Pg.6]

More accurate methods become correspondingly more expensive computationally. Recommended uses of each level of theory will be discussed throughout the work, and a consideration of the entire range of electronic structure methods is the subject of Chapter 6. [Pg.9]


See other pages where Electron structure methods is mentioned: [Pg.97]    [Pg.2202]    [Pg.2206]    [Pg.2217]    [Pg.222]    [Pg.182]    [Pg.41]    [Pg.5]   


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A Testing Ground for Electronic Structure Methods

AIMD simulation method electronic structure calculations

Atomic electronic structure methods

Basic electronic structure methods

Born-Oppenheimer approximation electronic structure methods

Carlo Quantum Methods for Electronic Structure

Computational methods electronic structure calculations

Configuration-interaction methods electronic structure calculations

Density functional theory electronic structure methods

Discrete variational methods electronic structures

Electron Methods

Electronic structure CNDO method

Electronic structure Green-function methods

Electronic structure Hartree-Fock, restricted, method

Electronic structure Korringa-Kohn-Rostoker method

Electronic structure computations methods

Electronic structure computations wavefunction-based methods

Electronic structure configuration-interaction methods

Electronic structure full-potential methods

Electronic structure methods

Electronic structure methods

Electronic structure methods B3LYP functional

Electronic structure methods Gaussian

Electronic structure methods Hartree-Fock theory

Electronic structure methods Kohn-Sham equations

Electronic structure methods Koopmans’ theorem

Electronic structure methods Moller-Plesset perturbation

Electronic structure methods ONIOM

Electronic structure methods Siesta

Electronic structure methods Slater determinants

Electronic structure methods adiabatic approximation

Electronic structure methods approximation

Electronic structure methods configuration interaction method

Electronic structure methods dynamics

Electronic structure methods exchange-correlation functional

Electronic structure methods for excited states

Electronic structure methods frozen core

Electronic structure methods independent-particle models

Electronic structure methods linear scaling

Electronic structure methods local density approximation

Electronic structure methods parameterization

Electronic structure methods periodic density functional theory

Electronic structure methods periodic systems

Electronic structure methods pseudopotential approximation

Electronic structure methods self-consistent approximation

Electronic structure methods self-consistent field theory

Electronic structure methods variational problem

Electronic structure moments methods

Electronic structure real-space methods

Electronic structure self-consistent field methods

Electronic structure variational methods

Exchange integrals electronic structure methods

Exploring Chemistry with Electronic Structure Methods

Films structure electron diffraction methods

First Principles Electronic Structure Methods

Hamiltonian operators electronic structure methods

Hybrid force field electronic structure method

Methods of electronic structure calculation

Potential energy surfaces electronic structure methods

Quantum mechanics methods electronic structure-based explicit

Schrodinger equation electronic structure methods

Semi-empirical electronic structure method

Semi-empirical electronic structure method advantages

Semi-empirical electronic structure method limitations

Semi-empirical electronic structure method parameterization

Semi-empirical electronic structure method performance

Semiempirical methods of electronic structure calculation

Structural methods

Valence bond method, electronic structure

Wave Function Electronic Structure Methods

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