Buscar
Mostrando ítems 1-10 de 5144
THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
The limits of the extended hückel theory to calculate the total density of states of medium-sized molecules
(Sociedad Chilena de Química, 2006)
Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...
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], ...
Incorporating dynamic correlation into the variational determination method of the second-order reduced density matrix in the doubly occupied configuration interaction space
(John Wiley & Sons Inc, 2020-04)
The variational determination of the second-order reduced density matrices arising from N-electron doubly occupied configuration interaction wave functions has recently been proposed as a method to describe systems possessing ...
Nonparametric estimation of a surrogate density function in infinite-dimensional spaces
(Taylor & Francis Ltd, 2012-06)
A density function is generally not well defined in functional data context, but we can define a surrogate of a probability density, also called pseudo-density, when the small ball probability can be approximated by the ...
Novel Schiff base self-condensed oligomers in complexation with metallic triflates of low-band gap properties
(Springer-Verlag London Ltd, 2015)
FP-AK-QIEA-R for Multi-Objective optimization
(Association for Computing Machinery, 2016)
The Evolutionary Algorithms have main features like: population, evolutionary operations (crossover, mate, mutation and others). Most of them are based on randomness and follow a criteria using fitness like selector. The ...
Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
(AMER PHYSICAL SOC, 2009)
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory [Perdew-Burke-Ernzerhof (PBE) GGA] and a recently proposed modification designed specifically for solids (PBEsol) ...