Introduction to Electronic Structure Theory

• An introduction to electronic structure theory of solids is presented, including the general form of the one-electron wave function. The evaluation of the electron density, density of states as well as the calculation of energy bands is described. Different types of integration of reciprocal space are presented, and numerical examples given for their accuracy. The calculation of a self-consistent field is also described, as is the Rayleigh-Ritz variational method.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

TEKNIK OCH TEKNOLOGIER  -- Elektroteknik och elektronik -- Annan elektroteknik och elektronik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Electrical Engineering, Electronic Engineering, Information Engineering -- Other Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Brillouin Zone

Electronic Structure Calculation

Electronic Structure Theory

Output Density

Sham Equation

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