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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)
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. ...
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 ...
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], ...
THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
Exact phase space functional for two-body systems
(2010-11-21)
The determination of the two-body density functional from its one-body density is achieved for Moshinsky's harmonium model, using a phase-space formulation, thereby resolving its phase dilemma. The corresponding sign rules ...