Results 331 to 340 of about 12,874,811 (378)

Density-functional exchange-energy approximation with correct asymptotic behavior.

Physical review. A, General physics, 1988
Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density.
A. Becke
semanticscholar   +1 more source

Density Estimation for Statistics and Data Analysis

, 1987
Introduction. Survey of Existing Methods. The Kernel Method for Univariate Data. The Kernel Method for Multivariate Data. Three Important Methods. Density Estimation in Action.
Bernard Walter Silverman
semanticscholar   +1 more source

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Journal of Chemical Physics, 2010
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism.
S. Grimme   +3 more
semanticscholar   +1 more source

Density and uniform density [PDF]

open access: possibleProceedings of the American Mathematical Society, 1964
Starting from a chosen point 0 on the circle of unit circumference and travelling counterclockwise around the circle, lay off arc lengths p, 2p, 3p, * * *, from 0. Designate the sequence of points so obtained by (p), (2p), (3p), * * *, and call the sequence S.
openaire   +1 more source

Density-equicontinuity and Density-sensitivity

Acta Mathematica Sinica, English Series, 2021
In this paper we introduce the notions of (Banach) density-equicontinuity and density-sensitivity. On the equicontinuity side, it is shown that a topological dynamical system is density-equicontinuous if and only if it is Banach density-equicontinuous. On the sensitivity side, we introduce the notion of density-sensitive tuple to characterize the multi-
Jie Li, Siming Tu
openaire   +2 more sources

Improved methods for building protein models in electron density maps and the location of errors in these models.

Acta Crystallographica Section A Foundations of Crystallography, 1991
Map interpretation remains a critical step in solving the structure of a macromolecule. Errors introduced at this early stage may persist throughout crystallographic refinement and result in an incorrect structure.
T. Jones   +4 more
semanticscholar   +1 more source

Toward reliable density functional methods without adjustable parameters: The PBE0 model

, 1999
We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange.
C. Adamo, V. Barone
semanticscholar   +1 more source

Correction of Density Estimators that are not Densities

Scandinavian Journal of Statistics, 2003
Abstract. Several old and new density estimators may have good theoretical performance, but are hampered by not being bona fide densities; they may be negative in certain regions or may not integrate to 1. One can therefore not simulate from them, for example.
Ingrid K. Glad   +2 more
openaire   +2 more sources

Home - About - Disclaimer - Privacy