Density functionals based on the mathematical structure of the strong‐interaction limit of DFT
While in principle exact, Kohn–Sham density functional theory—the workhorse of
computational chemistry—must rely on approximations for the exchange–correlation …
computational chemistry—must rely on approximations for the exchange–correlation …
The strong-interaction limit of density functional theory
This is a comprehensive review of the strong-interaction limit of density functional theory. It
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …
Multimarginal optimal transport maps for one–dimensional repulsive costs
We study a multimarginal optimal transportation problem in one dimension. For a symmetric,
repulsive cost function, we show that, given a minimizing transport plan, its symmetrization is …
repulsive cost function, we show that, given a minimizing transport plan, its symmetrization is …
Existence, uniqueness, and construction of the density-potential map** in time-dependent density-functional theory
In this work we review the map** from densities to potentials in quantum mechanics,
which is the basic building block of time-dependent density-functional theory and the Kohn …
which is the basic building block of time-dependent density-functional theory and the Kohn …
Benchmark assessment of density functional methods on group II–VI MX (M= Zn, Cd; X= S, Se, Te) quantum dots
In this work, we build a benchmark data set of geometrical parameters, vibrational normal
modes, and low-lying excitation energies for MX quantum dots, with M= Cd, Zn, and X= S …
modes, and low-lying excitation energies for MX quantum dots, with M= Cd, Zn, and X= S …
Exchange–correlation functionals via local interpolation along the adiabatic connection
The construction of density-functional approximations is explored by modeling the adiabatic
connection locally, using energy densities defined in terms of the electrostatic potential of …
connection locally, using energy densities defined in terms of the electrostatic potential of …
Interaction-strength interpolation method for main-group chemistry: Benchmarking, limitations, and perspectives
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation
functional for main group chemistry. The ISI functional is based on an interpolation between …
functional for main group chemistry. The ISI functional is based on an interpolation between …
Electronic properties of semiconductor quantum wires for shallow symmetric and asymmetric confinements
II Yakimenko, IP Yakimenko - Journal of Physics: Condensed …, 2021 - iopscience.iop.org
Quantum wires (QWs) and quantum point contacts (QPCs) have been realized in
GaAs/AlGaAs heterostructures in which a two-dimensional electron gas resides at the …
GaAs/AlGaAs heterostructures in which a two-dimensional electron gas resides at the …
Hydrogen molecule dissociation curve with functionals based on the strictly correlated regime
Using the dual Kantorovich formulation, we compute the strictly correlated electrons (SCE)
functional (corresponding to the exact strong-interaction limit of density functional theory) for …
functional (corresponding to the exact strong-interaction limit of density functional theory) for …
Investigation of the exchange-correlation potentials of functionals based on the adiabatic connection interpolation
We have studied the correlation potentials produced by various adiabatic connection
models (ACMs) for several atoms and molecules. The results have been compared to …
models (ACMs) for several atoms and molecules. The results have been compared to …