Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: The case of LiF

Adiabatic approximation within time-dependent density functional theory using inversion of the ground-state spin-density Kohn–Sham formalism

(2011) Ingo Dreissigacker et al.   CHEMICAL PHYSICS

Charge transfer in time-dependent density-functional theory via spin-symmetry breaking

(2011) Johanna I. Fuks et al.   PHYSICAL REVIEW A

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni≤1 and ni≥0

(2010) K. J. H. Giesbertz et al.   JOURNAL OF CHEMICAL PHYSICS

Direct mapping between exchange potentials of Hartree–Fock and Kohn–Sham schemes as origin of orbital proximity

(2010) M. Cinal   JOURNAL OF CHEMICAL PHYSICS

Ensemblev-representableab initiodensity-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

(2010) Eli Kraisler et al.   PHYSICAL REVIEW A

Exact Kohn–Sham potential of strongly correlated finite systems

(2009) N. Helbig et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules

(2009) Adi Makmal et al.   Journal of Chemical Theory and Computation

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski et al.   Journal of Chemical Theory and Computation

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

(2009) David G. Tempel et al.   Journal of Chemical Theory and Computation

Self-interaction correction and the optimized effective potential

(2008) T. Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Discontinuity of the exchange-correlation potential: Support for assumptions used to find it

(2008) Espen Sagvolden et al.   PHYSICAL REVIEW A

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE