Tutorials

If you are not familiar with ASE, consider going through the ASE Tutorials first.

The GPAW tutorials are meant to guide the user through some scripts. The first section of tutorials cover the most common tasks. The second section are intended as introduction to a number of advanced topics.

If you are new to GPAW, we recommend that you look at the introductory tutorals and at the Exercises.

Introductory tutorials

• Calculation of atomization energies
• Structure optimization
• Plotting wave functions
  • Creating a wave function file
  • Creating wave function cube files
• Calculation of electronic band structures
• Finding lattice constants
  • Fcc Aluminium

Specialized tutorials

• Calculating band gap using the GLLB-sc functional
  • Spin-polarized GLLB-SC
  • References
• Electronic Band Structure Unfolding for Supercell Calculations
  • Brief theory overview
  • Band Structure Unfolding for MoS2 supercell with single sulfur vacancy
• Spin-orbit coupling
  • Band structure of bulk Pt
  • Band structure of monolayer WS2
  • Band structure of bulk Fe
  • Topological index of Bi2Se3
  • Magnetic anisotropy of hcp Co
• Dipole-layer corrections in GPAW
• DFT+U theory
  • GPAW implementation
  • Scaling the Hubbard correction
  • Scaling the Hubbard correction
  • References
• Point group symmetry representations
  • Example: The water molecule
• Jellium
  • Bulk
  • Surfaces
  • Other jellium geometries
• Bare Coulomb potential for hydrogen
  • Using plane waves
  • Using a 1-d radial grid
• Scissors operator for LCAO mode
  • Example
• Zero-field splitting
  • Examples
• Muon Site
  • MnSi calculation
  • Getting the maximum
• Calculating the formation energies of charged defects
  • Introduction
  • Theoretical background: The FNV scheme
  • The Ga vacancy in GaAs
  • Additional remarks on calculating formation energies
  • Calculation electrostatic corrections in two dimensions
  • References
• Tutorial: STM images - Al(111)
  • 2-d scans
  • Linescans
  • Scanning tunneling spectroscopy
• Bader Analysis
  • Example: The water molecule
• Getting the all-electron density
  • Example: NaCl
• Obtaining all-electron wave functions and electrostatic potential
  • Wave functions
  • Electrostatic potential
  • Pseudo density
• Constrained DFT (cDFT)
  • Introduction
  • Theoretical Background
  • Notes on using cDFT
  • Constructing diabatic Hamiltonians
  • Example of hole transfer in \(He_2^+\)
  • References
• NEB calculations parallelized over images
• PBE0 calculations for bulk silicon
  • PBE and PBE0 band gaps
  • Lattice constant and bulk modulus
• XAS theory
  • XAS examples
  • Spectrum calculation using unoccupied states
  • Haydock recursion method
  • XES
  • Further considerations
• Linear dielectric response of an extended system
  • A short introduction
  • Frequency grid
  • Example 1: Optical absorption of semiconductor: Bulk silicon
  • Example 2: Electron energy loss spectra
  • Example 3: Tetrahedron integration (experimental)
  • Technical details:
  • Drude phenomenological scattering rate
  • Useful tips
  • Parameters
  • Details of the DF object
• Nonlinear optical response of an extended system
  • A short introduction
  • Example 1: SHG spectrum of semiconductor: Monolayer MoS2
  • Technical details
  • Useful tips
  • API
• The Quantum Electrostatic Heterostructure (QEH) model
  • Brief overview
  • Constructing a dielectric building block
  • Interlayer excitons in MoS2/WSe2
• Quasi-particle spectrum in the GW approximation: tutorial
  • Quasi-particle spectrum of bulk diamond
  • Quasi-particle spectrum of two-dimensional materials
  • Including vertex corrections
  • GW0 calculations
• The Bethe-Salpeter equation and Excitons
  • Absorption spectrum of bulk silicon
  • Excitons in monolayer MoS2 with Spin-orbit Coupling
• Calculating RPA correlation energies
  • Example 1: Atomization energy of N2
  • Example 2: Adsorption of graphene on metal surfaces
• Correlation energies from TDDFT
  • Example 1: Correlation energy of the Hydrogen atom
  • Example 2: Atomization energy of CO
  • Example 3: Cohesive energy of diamond
  • Example 4: Correlation energy of diamond with different kernels
• Correlation energies within the range-separated RPA
  • Example 1: Correlation energy of silicon
• Ensembles
• Continuum Solvent Model (CSM)
  • Theoretical Background
  • Usage Example: Ethanol in Water
  • References
• Orbital-free Density Functional Theory (OFDFT)
  • Theoretical introduction
  • Running the OFDFT GPAW module
• Berry phase calculations
  • Spontaneous polarization of tetragonal BaTiO3
  • Born effective charges of tetragonal BaTiO3
  • Topological properties of stanene from parallel transport
• Interface to Wannier90
  • Wannier functions of GaAs
  • Fermi surface of Cu
  • Berry curvature and anomalous Hall conductivity of Fe
• Solvated Jellium Method (SJM)
  • Theoretical Background
  • Usage Example: A simple Au(111) slab
  • Structure optimization
  • Usage Example: Running a constant potential NEB calculation
  • References
• (Resonant-)Raman spectra of gas-phase water
  • Accurate Forces
  • Excitations at each displacement
  • Raman intensities
  • Raman spectrum
  • References
• Raman spectroscopy for extended systems
  • Phonons
  • Effective Potential
  • Momentum matrix
  • Phonon mode projected electron-phonon matrix
  • Raman spectrum
• Circular dichroism with real-time TDDFT
  • LCAO mode
  • FD mode
  • Origin dependence
  • References