Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Slope of the delocalization function is proportional to analytical hardness
Conceptual Density Functional Theory (CDFT) has been extended beyond its traditional role
in elucidating chemical reactivity to the development of density functional theory methods …
in elucidating chemical reactivity to the development of density functional theory methods …
Tilted-Plane Structure of the Energy of Finite Quantum Systems
The piecewise linearity condition on the total energy with respect to the total magnetization
of finite quantum systems is derived using the infinite-separation-limit technique. This …
of finite quantum systems is derived using the infinite-separation-limit technique. This …
Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials,
orbital energies, and noninteracting kinetic energies of the fractional ions of Li, C, and F. We …
orbital energies, and noninteracting kinetic energies of the fractional ions of Li, C, and F. We …
Spin gaps and spin-flip energies in density-functional theory
Energy gaps are crucial aspects of the electronic structure of finite and extended systems.
Whereas much is known about how to define and calculate charge gaps in density …
Whereas much is known about how to define and calculate charge gaps in density …
Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
We report on previously unnoticed features of the exact Hartree-exchange and correlation
potentials for atoms and ions treated via ensemble density functional theory, demonstrated …
potentials for atoms and ions treated via ensemble density functional theory, demonstrated …
Flat plane based double-counting free and parameter free many-body
The recently introduced BLOR corrective exchange-correlation functional [AC Burgess,
Phys. Rev. B 107, L121115 (2023) 10.1103/PhysRevB. 107. L121115] is, by construction …
Phys. Rev. B 107, L121115 (2023) 10.1103/PhysRevB. 107. L121115] is, by construction …
Energy surface, chemical potentials, Kohn–Sham energies in spin-polarized density functional theory
T Gal, P Geerlings - The Journal of chemical physics, 2010 - pubs.aip.org
On the basis of the zero-temperature grand canonical ensemble generalization of the
energy E [N, N s, v, B] for fractional particle N and spin N s numbers, the energy surface over …
energy E [N, N s, v, B] for fractional particle N and spin N s numbers, the energy surface over …