Symmetry preserving optimised effective potential theory (application to atoms)

Keywords

Atomic orbital, Symmetry (geometry), Wave function, Irreducible representation, Ground state

References

• Polarized-e+/-p scattering in a supersymmetric electroweak model.Luc Marleau — 1986
• Group Theory and Quantum MechanicsM. Tinkham — 1964
• Hartree-Fock equations determining the optimum set of spin orbitals for the expansion of excited statesNikitas I. Gidopoulos, A. K. Theophilou — 1994
• Rayleigh-Ritz variational principle for ensembles of fractionally occupied states.E. K. U. Gross, L. N. Oliveira, W. Kohn — 1988
• The energy density functional formalism for excited statesA. K. Theophilou — 1979
• Evaluation of exchange-correlation energy, potential, and stressL. C. Balbás, José Luı́s Martins, José M. Soler — 2001
• Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom.L. N. Oliveira, E. K. U. Gross, W. Kohn — 1988
• Exact density-potential relation for the ground state of the Be atom.N. H. March, R. F. Nalewajski — 1987
• Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems.Jiqiang Chen, J. B. Krieger, Yan Li — 1996
• ELECTRON-IMPACT EXCITATION OF THE RARE GASES.P. S. Ganas, A. E. S. Green — 1971
• Variational density-functional theory for degenerate excited statesÁ. Nagy, Mel Levy — 2001
• Variational Density-Functional Theory for an Individual Excited StateMel Levy, Á. Nagy — 1999
• Sum rules and bounds on the exchange and correlation energy functional of current-density functional theoryMasahiko Higuchi, Katsuhiko Higuchi — 2002
• Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory.J. B. Krieger, Yan Li, G. J. Iafrate — 1992
• Spurious interactions, and their correction, in the ensemble-Kohn-Sham scheme for excited States.Nikitas I. Gidopoulos, P. Papaconstantinou, E. K. U. Gross — 2002
• Density functional theory for excited statesA. K. Theophilou, Nikitas I. Gidopoulos — 1994
• Reply to ''Further comments on atomic central-potential models''A.E.S. Green, R. H. Garvey, D. D. Doda — 1977
• NONLOCAL FUNCTIONAL DERIVATIVE OF KINETIC ENERGY FOR THE SELF-CONSISTENT THOMAS-FERMI ATOMN. H. March — 1997
• Density-functional theory for excited states in a quasi-local-density approximation.W. Kohn — 1986
• Addendum to "Potential-Scattering Model for Electrons on Helium and Other Atoms"R. A. Berg, J. E. Purcell, A.E.S. Green — 1971

Cited by

• Density-functional theory with effective potential expressed as a direct mapping of the external potential: applications to atomization energies and ionization potentials.V. N. Glushkov, Sergey I. Fesenko — 2006
• Optimized effective potential method for individual low-lying excited states.V. N. Glushkov, Mel Levy — 2007
• Doubly, triply, and multiply excited states from a constrained optimized effective potential method.V. N. Glushkov, Xavier Assfeld — 2010
• On finite basis set implementation of the exchange-only optimized effective potential methodV. N. Glushkov, S. I. Fesenko, H. M. Polatoglou — 2009
• Constrained optimized potential method and second-order correlation energy for excited statesV. N. Glushkov, Nikitas I. Gidopoulos — 2007
• Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet EfficientSusi Lehtola — 2018

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