Preprints and Publications

  1. Correcting the Self-Interaction Error of Approximate Density Functionals, Oleg Vydrov, Ph. D. Thesis (2007).
  2. Screened Coulomb Hybrid Density Functionals, Jochen Heyd, Ph. D. Thesis (2003).
  3. Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions, Konstantin N. Kudin, Ph. D. Thesis (2000).
  4. Linear Scaling Conjugate Gradient Density Matrix Search for First Principles Electronic Structure Calculations, J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569-5577 (1997).
    Geometries for select molecules
  5. Local Hybrid Functionals, J. Jaramillo, G. E. Scuseria and M. Ernzerhof, to appear in J. Chem. Phys. 118 (January 15 2003).
    Postscript or PDF
  6. A new correlation functional based on a transcorrelated Hamiltonian, Y. Imamura and G.E. Scuseria, submitted to J. Chem. Phys.
    Final expressions of the correlation functional for opposite spins and for parallel spins.