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Modified local exchange and kinetic energy functionals for atomic systems
(Elsevier, 1997)
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They are of the following general form: T[ρ] =22/3CF ∫ ∑σρ5/3 σf(r,ρ σ)dr. The function f(r,ρσ), except for two adjustable ...
Density functional theory and an experimentally-designed energy functional of electron density
(2016-01-01)
We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C[ρ], ...
Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory
(JOHN WILEY & SONS INC, 2008)
Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems ...
THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
Molecular interactions from the density functional theory for chemical reactivity: the interaction energy between two-reagents
(Frontiers Media, 2022)
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...
Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
(AMER PHYSICAL SOC, 2009)
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This ...
A modified version of the electron localization function (ELF)
(John Wiley and Sons Inc., 1998)
Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization ...
Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
(AMER PHYSICAL SOC, 2009)
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and ...
Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
(2004-03-01)
First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic ...
Universal behavior of a trapped Fermi superfluid in the BCS-unitarity crossover
(Amer Physical Soc, 2009-02-01)
From an extensive calculation of static properties of a trapped Fermi superfluid at zero temperature using a density-functional formulation, we demonstrate a universal behavior of its observables, such as energy, chemical ...