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Table Of Contents

1.1 Level 1: The Born-Oppenheimer approximation
1.2 Level 2: Density Functional Theory
1.2.1 The theorems of Hohenberg and Kohn
1.2.2 The Kohn-Sham equations
1.2.3 The exchange-correlation functional
1.3 Level 3: Solving the equations
The pseudopotential method (in brief)
The APW method
The LAPW method
4.1 The regular LAPW method
4.2 LAPW with Local Orbitals (LAPW+LO)
The APW+lo method
5.1 The ‘pure’ APW+lo basis set
5.2 Mixed LAPW/APW+lo basis sets
5.3 APW+lo with Local Orbitals (APW+lo+LO)
Examples for WIEN2k
6.1 Linearization energies in LAPW and APW+lo
6.1.1 Default initialization for LAPW
6.1.2 Choosing linearization energies for LAPW+LO
6.1.3 Choosing linearization energies for APW+lo
6.1.4 Automatic determination of linearization energies
6.2 Finding the best RmtKmax and k-mesh
A.1 Fourier transforms
A.2 Plane waves
A.3 The reciprocal lattice
A.4 Bloch’s theorem
Quantum numbers and the Density Of
B.1 Familiar examples
B.2 Crystalline solids
The eigenvalue problem
C.1 Eigenvalues and eigenvectors
C.2 Basis transformations
C.3 A practical procedure to find eigenvalues and eigen-
The homogeneous electron gas
Functionals
F.1 Definition and Examples
F.2 Functional derivatives
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DFT_and_(L)APW

DFT_and_(L)APW

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Published by Do Huy Binh
introduce DFT and (L)APW method
introduce DFT and (L)APW method

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Published by: Do Huy Binh on Feb 21, 2013
Copyright:Attribution Non-commercial

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12/17/2013

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