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ON THE DISTRIBUTIONS OF THE DENSITIES INVOLVING NON-ZERO ZEROS OF BESSEL AND LEGENDRE FUNCTIONS AND THEIR INFINITE DIVISIBILITY
(Universidad Católica del Norte, Departamento de Matemáticas, 2010)
Energy dependence with the number of particles: Density and reduced density matrices functionals
(Elsevier Science, 2014-02)
The energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon ...
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. ...
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 ...
Conversion between basic density and apparent density at any moisture content in Eucalyptus grandis
(Walter De Gruyter Gmbh, 2014-12-01)
Wood basic density (BD) is related to other wood characteristics and its determination is important in forest inventory, though BD must be differentiated from the apparent density (AD), which relates to the moisture content ...
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], ...
THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
THE NATURAL VECTOR BUNDLE OF THE SET OF MULTIVARIATE DENSITY FUNCTIONS
(Universidad Católica del Norte, Departamento de Matemáticas, 2005)
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. ...
Differentiability of Palmer's linearization theorem and converse result for density functions
(Academic Press Inc Elsevier Science, 2015)
We study differentiability properties in a particular case of the Palmer's linearization theorem, which states the existence of a homeomorpbism H between the solutions of a linear ODE system having exponential dichotomy ...