Particle in Cube HF Jellium

Hartree-Fock Jellium provides a mean-field treatment of valence electrons constrained to a cubic volume and subject to a uniform background positive charge and electron-electron repulsion.

Current worflow is as follows:

• Generate all 1- and 2-electron integrals using the program Jellium_Integrals.x in the folder /JelliumIntegrals

• Integrals will be written to files:

  • ERI.dat: 2-electron repulsion integrals
  • Kinetoc/dat: 1-electron kinetic energy integrals
  • NucAttraction.dat: 1-electron nuclear attraction integrals
  • SelfEnergy.dat: Average repulsion on positive background charge with itself (independant of electron coordinates, just a single number)

• More details on Integral Code can be found here: https://github.com/WillyPChem/Jellium/blob/master/JelliumIntegrals/README.md

• Self-consistent field calculation is done using the program JPIC.x in the current directory, which will read the integrals from the JelliumIntegrals folder.

  • To compile JPIC code, type make
  • To run JPIC.x, type ./JPIC.x

• The definition of the Fock operator and the SCF Energy follow the convention in Peter Gill's paper on Jellium RHF here: https://github.com/WillyPChem/Jellium/blob/master/Papers/Particle_in_Cube.pdf

  • Fock operator -> Equation 3.8
  • SCF Energy -> Equation 3.3