Preprints and Publications
- Correcting the Self-Interaction Error of Approximate Density Functionals, Oleg Vydrov, Ph. D. Thesis (2007).
- Screened Coulomb Hybrid Density Functionals, Jochen Heyd, Ph. D. Thesis (2003).
- Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions, Konstantin N. Kudin, Ph. D. Thesis (2000).
- 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
- Local Hybrid Functionals, J. Jaramillo, G. E. Scuseria and M. Ernzerhof, to appear in J. Chem. Phys. 118 (January 15 2003).
Postscript or PDF
- 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.