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DFT from an „exciting“ perspective
Pasquale PavoneHumboldt-Universität zu Berlin
http://exciting-code.org
Outline
Electronic many-body problem
What is DFT
DFT in exciting
HoW exciting! 2016
Born-Oppenheimer Surfaces
The many-body electronic problem
Electronic kinetic energy
‘’External’’ energy
Electron-electroninteraction energy
What is Density-Functional Theory
One parameter-free theory for
Which properties can be obtained?
Strictly speaking, everything related to density andtotal energy
– Bonding properties
– Geometries:Lattice parameters, atomic positions, bond lengths & angles, surface
relaxations, …
– Stable phases / phase diagrams
– Vibrational frequencies & eigenvectors
– Elastic constants
As a starting point for methods going beyond
– Band structures
– Excitation spectra
Essence of density-functional theory
Every observable quantity of a quantum
system can be calculated from the
ground-state density of the system alone!
Mathematical foundation by Hohenberg &Kohn, 1964
The ground-state density of interacting
particles can be calculated from the
ground-state density of an auxiliary
system of non-interacting particles
Practical approach by Kohn & Sham, 1965
Nobel prize to Walter Kohn
1998 for chemistry (!)
Nobel lecture …
The many-body wavefunction of a system of 1000
electrons cannot be stored in the whole universe
(and any calculation would be utterly wrong …) Van Vleck catastrophy (1936)
W. Kohn, Rev. Mod. Phys. 11, 1253 (1999)
A simpler example: The Neon atom
10 electrons
30 coordinates
10 entries for each coordinate
1 byte per entry
5 x 109 bytes per DVD
10g per DVD
10
1030 entries
1030 bytes
2 x 1020 DVDs
2 x 1015 t DVDs
16 GB per smartphone
7 x 109 people on earth
~ 1020 smartphones
1.5 x 1010 smart./person
Hohenberg-Kohn …
Consequence: Every quantum mechanical observable isfully determined by the ground-state density
DFT for Excited States?
DFT in
Solution of Kohn-Sham (KS) equations:
Expansion in basis functions
Size of the basis set controlled by parameter
(Andris!)
(rgkmax)
DFT in
Secular equations (matrix equations)
Brilloiun zone integration:
Regular grid of points in reciprocal space (ngridk)
<input><title> Title </title>
<structure …> … </structure>
<groundstatengridk=´´8 8 8´´rgkmax=´´7.0´´…>
…</groundstate>…
</input>
input.xml
Total-Energy Convergence: Diamond
KS Electronic Band Structure: fcc Ag
Visualization of KS Orbitals: fcc Si
CF + BN Monolayer
Visualization of KS Orbitals
Download
http://exciting-code.org
exciting carbon
August 12, 2016
HoW exciting! 2016
Tutorials
Tutorials
Tutorials
Tutorials
... and let‘s listen now to Andris!
The Last Slide: We are so Excited!