http://exciting-code.org exciting in a nutshell Pasquale Pavone Humboldt-Universität zu Berlin
http://exciting-code.org exciting in a (coco)nutshell Pasquale Pavone Humboldt-Universität zu Berlin
Outline The rule of 5xW DFT/MBPT from an exciting perspective exciting functionalities Subsidiary tools XML I/O format HoW exciting! 2018
What is? Computation package based on Density-functional theory Many-body perturbation theory Basis functions Augmented plane waves (L)APW + lo
What is?
What is? Computation package based on Density-functional theory Many-body perturbation theory Basis functions Augmented plane waves (L)APW + lo
Why is special? All-electron Core + valence electrons Full-potential Non spherical potentials inside MT Open source High standard of accuracy Golden standard of DFT
Who is? You!
Where is? When?
Where is? Main hub: Leoben (Austria) Up to 2011
Where is? November 2011
Where is? Main hub: Berlin (Germany) Since 2012
Where is? Main hub: Berlin (Germany) Stockholm / Oslo Linköping Leoben
Where is? WWE
DFT in Solution of Kohn-Sham (KS) equations: Expansion in basis functions (Andris!) Size of the basis set controlled by parameter (rgkmax)
Muffin-Tin vs. Interstitial MT 1 MT 2 Interstitial
APW Basis: Dual Nature atomic-like wavefunction in MT plane wave in Interstitial
Local Orbital Basis atomic-like wavefunction in MT zero in Interstitial
``species file
DFT in Secular equations (matrix equations) Brilloiun zone integration: Regular grid of points in reciprocal space (ngridk)
MBPT in
Functionalities Groundstate properties (DFT) Lattice constants, elastic moduli, EOS, forces, lattice relaxation KS electronic band structure, KS DOS Spin-polarized calculations Excitations (MBPT+TDDFT) GW, BSE Quasi-particle (QP) band structure Theoretical spectroscopya
Publications
Main exciting Reference J. Phys: Condens. Matter 26 (2014) 363202
Electronic Band Structure Silicon in diamond structure
Ferromagnetic bcc Fe
Relaxation of Pyridine
Graphene (100) Strain
Phonon Dispersion of diamond
Animated Phonon Modes
Phonon Dispersion of diamond
Animated Phonon Modes
STM Images W(110)
Electron-Loss Spectra (TDDFT) Ag
Core-Level Spectra (BSE) BN K-N edge
Energy-Level Alignment
Energy-Level Alignment
Visualization of KS Orbitals
Validation of Ab-Initio Calculation
Validation of Ab-Initio Calculation
Excitons in van-der-waals Materials
Excitons in van-der-waals Materials
Predicting ground-state configurations
Predicting ground-state configurations
Predicting ground-state configurations
: Tools & more ElaStic LayerOptics CELL NOMAD project
The NOMAD Project
Input Format
I/O Format extensible Markup Language (XML) Input validation syntax Elements -> actions Attributes -> parameters Output High throughput calculations Processing data
input.xml <input> <title> Title </title> <structure speciespath= /path/species > </structure> </input>
input.xml <input> <title> Title </title> <structure > </structure> <groundstate ngridk= 8 8 8 > </groundstate> </input>
input.xml <input> <title> Title </title> <structure > </structure> <groundstate > </groundstate> <relax > </relax> </input>
input.xml <input> <phonon > </phonon> </input> Website: Input Reference
I/O Format extensible Markup Language (XML) Input validation syntax Elements -> actions Attributes -> parameters Output High throughput calculations Processing data
Download http://exciting-code.org exciting nitrogen August 5, 2018
HoW exciting! 2018
Tutorials
Tutorials
Tutorials
Tutorials
Tutorials
Tutorials
Tutorials
How to start an exciting calculation
Tutorials
Simple convergence test Total energy of diamond
Tutorials
KS Electronic Band Structure: fcc Ag
Tutorials
Visualization of KS Orbitals: fcc Si
Tutorials
Exchange-correlation functionals
How to run? Compile (see website) Serial (for our tutorials) Parallel Run $ excitingser
Tutorials Scripts and Variables Tutorial scripts Define environment variables EXCITINGROOT EXCITINGBIN EXCITINGTOOLS
Recommendation 1 We assume you are familiar with Linux
Recommendation 2 Create working directory on the local disk : /home/tutorials
Recommendation 3 Run programs only on the local disk in /home/tutorials
The Last Slide: We are so Excited!