Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields
Intricate behaviour of one‐electron potentials from the Euler equation for electron density
and corresponding gradient force fields in crystals was studied. Channels of locally …
and corresponding gradient force fields in crystals was studied. Channels of locally …
Develo** orbital-free quantum crystallography: the local potentials and associated partial charge densities
This work extends the orbital-free density functional theory to the field of quantum
crystallography. The total electronic energy is decomposed into electrostatic, exchange …
crystallography. The total electronic energy is decomposed into electrostatic, exchange …
Towards the construction of an accurate kinetic energy density functional and its functional derivative through physics-informed neural networks
One of the primary obstacles in the development of orbital–free density functional theory is
the lack of an accurate functional for the Kohn–Sham non-interacting kinetic energy, which …
the lack of an accurate functional for the Kohn–Sham non-interacting kinetic energy, which …
Unified construction of Fermi, Pauli and exchange-correlation potentials
The exchange-correlation potential of the Kohn–Sham density-functional scheme is the
difference between the Fermi potential—an effective potential appearing in the one-electron …
difference between the Fermi potential—an effective potential appearing in the one-electron …
Study of regioselectivity in the synthesis of substituted 1, 2, 3-triazole via [3+ 2] cycloaddition, using density functional theory (DFT) with in-silico evaluation
Y Koubi, Y Moukhliss, O Abdessadek… - RHAZES: Green and …, 2024 - revues.imist.ma
The theoretical study of the reactivity of the Diels-Alder 1, 3-dipolar reaction is a powerful
method for the study of the region selectivity of the reaction of the cycloaddition, for this, we …
method for the study of the region selectivity of the reaction of the cycloaddition, for this, we …