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Spin–orbit effects on magnetically induced current densities in the M5− (M=N,P,As,Sb,Bi,Mc) clusters
(John Wiley and Sons Inc., 2018)
Reactivity indices and response functions in density functional theory
(Elsevier, 1998)
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
(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 ...
Orbital energies and nuclear forces in DFT: Interpretation and validation
(Wiley, 2020)
The bonding and antibonding character of individual molecular orbitals has been previously
shown to be related to their orbital energy derivatives with respect to nuclear
coordinates, known as dynamical orbital forces. ...
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 ...