Export 5 results:
Filters: Keyword is WAVE-FUNCTIONS  [Clear All Filters]
2004
Zhou, B. J. ; Wang, Y. A. ; Carter*, E. A. Transferable Local Pseudopotentials Derived Via Inversion Of The Kohn-Sham Equations In A Bulk Environment. Phys. Rev. B 2004, 69, 125109.
2001
Shapley, W. A. ; Chong, D. P. Pw86-Pw91 Density Functional Calculation Of Vertical Ionization Potentials: Some Implications For Present-Day Functionals. International Journal of Quantum Chemistry 2001, 81, 34-52.
1998
Jager, W. ; Xu, Y. ; Armstrong, G. ; Gerry, M. C. L. ; Naumkin, F. Y. ; Wang, F. ; McCourt, F. R. W. Microwave Spectra Of The Ne-N-2 Van Der Waals Complex: Experiment And Theory. Journal of Chemical Physics 1998, 109, 5420-5432.
1995
Rolke, J. ; Cann, N. ; Zheng, Y. ; Hollebone, B. P. ; Brion*, C. E. ; Wang, Y. A. ; Davidson, E. R. Momentum Profiles For Open-Shell Molecules: Studies Of The Homo's Of No, O2, And No2 By Electron Momentum Spectroscopy And Scf, Post-Hartree-Fock And Dft Calculations. Chem. Phys. 1995, 201, 1-21.
1994
Duffy, P. ; Chong, D. P. ; Casida, M. E. ; Salahub, D. R. Assessment Of Kohn-Sham Density-Functional Orbitals As Approximate Dyson Orbitals For The Calculation Of Electron-Momentum-Spectroscopy Scattering Cross-Sections. Physical Review A 1994, 50, 4707-4728.