Here, atomic units (Hartree, Bohr, etc.) are always used! |
【b】 How to set environment variables for tutorial scripts ⬤
【b】 Download and compile exciting ⬤
【b】 How to start an exciting calculation ⬤
【b】 Simple convergence tests ⬤
【b】 Electronic band-structure and density of states ⬤
【a】 Understanding the exciting species files ⬤
☛ METHODS:
【b】 Exchange-correlation functionals ⬤
【b】 How to visualize Kohn-Sham states ⬤
【b】 Spin-polarized calculations for bcc Fe ⬤
【b】 Spin-orbit coupling ⬤
【a】 Hybrid-functional calculations ⬤
【a】 Exact-exchange calculations ⬤
【a】 Van-der-Waals corrections ⬤
【a】 Dipole correction for surface calculations ⬤
【a】 DFT-1/2 ⬤
☛ ELECTRONIC PROPERTIES:
【a】 Wannier functions for interpolation in reciprocal space ⬤
【a】 Fermi surface visualization ⬤
【a】 Spin-texture calculation ⬤
☛ LATTICE OPTIMIZATION:
【b】 Volume optimization for cubic systems ⬤
【b】 Simple examples of structure optimization ⬤
【b】 General lattice optimization ⬤
☛ MOLECULES:
【b】 How to run calculations for simple molecules ⬤
☛ LATTICE DYNAMICS:
【b】 Phonons at Γ in diamond-structure crystals ⬤
【b】 Phonons at X in diamond-structure crystals ⬤
【b】 Lattice dynamics of diamond and zincblende-structure crystals ⬤
【b】 Born effective charges of zincblende-structure crystals ⬤
【a】 How to visualize phonons ⬤
☛ ELASTIC PROPERTIES:
【b】 Energy vs. strain calculations ⬤
【a】 How to calculate the stress tensor ⬤
☛ GW:
【b】 Electronic band structure from GW ⬤
☛ BSE:
【b】 Excited states from BSE ⬤
【a】 Exciton analysis and visualization ⬤
【a】 X-ray absorption spectra using BSE ⬤
【a】 X-ray emission spectra ⬤
【a】 q-dependent BSE calculations ⬤
【a】 Additive screening for interface systems ⬤
☛ TDDFT:
【b】 Excited states from TDDFT ⬤
【b】 Real-time TDDFT ⬤
【a】 q-dependent TDDFT ⬤
【a】 Many-body kernels for TDDFT calculations ⬤
【a】 Simulating pump-probe spectroscopy with RT-TDDFT ⬤
【a】 Studying higher-harmonic generation using RT-TDDFT ⬤
【a】 Real-time TDDFT combined with Molecular Dynamics ⬤
☛ OTHERS:
【a】 How to calculate first-order Raman spectra ⬤
【a】 Graphene: From ground state to excitations ⬤
【a】 Transport properties using the Boltzmann equation ⬤
【a】 Calculation of STM spectra ⬤
【a】 Magneto-optical Kerr effect (MOKE) ⬤
【a】 Second-harmonic generation ⬤
【a】 ElaStic@exciting: How to calculate elastic constants ⬤
【a】 Cluster expansion using the CELL package: Tutorials page ⬤
【a】 FAIRmat Tutorial: FAIR electronic-structure data in NOMAD ⬤
【a】 FAIRmat Video Tutorial: Excited-states calculations in NOMAD ⬤
【b】 The python script "PLOT-band-structure.py" ⬤
【b】 The python script "PLOT-dos.py" ⬤
【b】 The python script "PLOT-files.py" ⬤
【a】 The python script "PLOT-spintext.py" ⬤
【a】 The python script "PLOT-multitask.py" ⬤