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Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
Effect of discontinuities Kohn-Sham-based chemical reactivity theory Fukui function
2012/2/29
We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relax...
Density Functional Resonance Theory: complex density functions, convergence, orbital energies, and functionals
Density Functional Resonance Theory complex density functions convergence orbital energies functionals
2012/2/29
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are s...