Energetics

• Cohesive energy of bulk FCC Pt
• Calculation of atomization energies
• DFT+U theory
  • GPAW implementation
  • Scaling the Hubbard correction
  • Scaling the Hubbard correction
  • References
• 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
• Calculating RPA correlation energies
  • Example 1: Atomization energy of N2
  • Example 2: Adsorption of graphene on metal surfaces
• RPA calculation of the cohesive energy of Si
  • PBE cohesive energy - bulk
  • PBE cohesive energy - atom
  • EXX@PBE cohesive energy - bulk
  • EXX@PBE cohesive energy - atom
  • (RPA+EXX)@PBE cohesive energy - bulk
  • (RPA+EXX)@PBE cohesive energy - convergence
  • (RPA+EXX)@PBE cohesive energy - atom
  • Conclusions
  • References
• 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