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1 exciting in a nutshell Pasquale Pavone Humboldt-Universität zu Berlin
2 exciting in a (coco)nutshell Pasquale Pavone Humboldt-Universität zu Berlin
3 Outline The rule of 5xW DFT/MBPT from an exciting perspective exciting functionalities Subsidiary tools XML I/O format HoW exciting! 2018
4 What is? Computation package based on Density-functional theory Many-body perturbation theory Basis functions Augmented plane waves (L)APW + lo
5 What is?
6 What is? Computation package based on Density-functional theory Many-body perturbation theory Basis functions Augmented plane waves (L)APW + lo
7 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
8 Who is? You!
9 Where is? When?
10 Where is? Main hub: Leoben (Austria) Up to 2011
11 Where is? November 2011
12 Where is? Main hub: Berlin (Germany) Since 2012
13 Where is? Main hub: Berlin (Germany) Stockholm / Oslo Linköping Leoben
14 Where is? WWE
15 DFT in Solution of Kohn-Sham (KS) equations: Expansion in basis functions (Andris!) Size of the basis set controlled by parameter (rgkmax)
16 Muffin-Tin vs. Interstitial MT 1 MT 2 Interstitial
17 APW Basis: Dual Nature atomic-like wavefunction in MT plane wave in Interstitial
18 Local Orbital Basis atomic-like wavefunction in MT zero in Interstitial
19 ``species file
20 DFT in Secular equations (matrix equations) Brilloiun zone integration: Regular grid of points in reciprocal space (ngridk)
21 MBPT in
22 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
23 Publications
24 Main exciting Reference J. Phys: Condens. Matter 26 (2014)
25 Electronic Band Structure Silicon in diamond structure
26 Ferromagnetic bcc Fe
27 Relaxation of Pyridine
28 Graphene (100) Strain
29 Phonon Dispersion of diamond
30 Animated Phonon Modes
31 Phonon Dispersion of diamond
32 Animated Phonon Modes
33 STM Images W(110)
34 Electron-Loss Spectra (TDDFT) Ag
35 Core-Level Spectra (BSE) BN K-N edge
36 Energy-Level Alignment
37 Energy-Level Alignment
38 Visualization of KS Orbitals
39 Validation of Ab-Initio Calculation
40 Validation of Ab-Initio Calculation
41 Excitons in van-der-waals Materials
42 Excitons in van-der-waals Materials
43 Predicting ground-state configurations
44 Predicting ground-state configurations
45 Predicting ground-state configurations
46 : Tools & more ElaStic LayerOptics CELL NOMAD project
47 The NOMAD Project
48 Input Format
49 I/O Format extensible Markup Language (XML) Input validation syntax Elements -> actions Attributes -> parameters Output High throughput calculations Processing data
50 input.xml <input> <title> Title </title> <structure speciespath= /path/species > </structure> </input>
51 input.xml <input> <title> Title </title> <structure > </structure> <groundstate ngridk= > </groundstate> </input>
52 input.xml <input> <title> Title </title> <structure > </structure> <groundstate > </groundstate> <relax > </relax> </input>
53 input.xml <input> <phonon > </phonon> </input> Website: Input Reference
54 I/O Format extensible Markup Language (XML) Input validation syntax Elements -> actions Attributes -> parameters Output High throughput calculations Processing data
55 Download exciting nitrogen August 5, 2018
56 HoW exciting! 2018
57 Tutorials
58 Tutorials
59 Tutorials
60 Tutorials
61 Tutorials
62 Tutorials
63 Tutorials
64 How to start an exciting calculation
65 Tutorials
66 Simple convergence test Total energy of diamond
67 Tutorials
68 KS Electronic Band Structure: fcc Ag
69 Tutorials
70 Visualization of KS Orbitals: fcc Si
71 Tutorials
72 Exchange-correlation functionals
73 How to run? Compile (see website) Serial (for our tutorials) Parallel Run $ excitingser
74 Tutorials Scripts and Variables Tutorial scripts Define environment variables EXCITINGROOT EXCITINGBIN EXCITINGTOOLS
75 Recommendation 1 We assume you are familiar with Linux
76 Recommendation 2 Create working directory on the local disk : /home/tutorials
77 Recommendation 3 Run programs only on the local disk in /home/tutorials
78 The Last Slide: We are so Excited!
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