Now showing items 1-10 of 2219
Reactivity indices and response functions in density functional theory
The hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. ...
SPIN-POLARIZED REACTIVITY INDICES FROM DENSITY FUNCTIONAL THEORY: THEORY AND APPLICATIONS
Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density ...
Modified local exchange and kinetic energy functionals for atomic systems
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
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)
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 ...
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 ...
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 ...
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 ...